REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2pkq_1_Q DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDVVV VNDSGXGVKS ATHLLKYDSI DATA SEQUENCE LGTFKADVKI DNETFSIDGK PIKVVSNRDP LKLPWAELGI DIVIEGTGVF DATA SEQUENCE VDGPGAGKHI QAGAKKVIIT APKSDIPTYV VGVNEKDYGD VANIISNASC DATA SEQUENCE TTNCLAPFVK VLDEELGIVK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVSLVLP QLKGKLNGIA LRVPTPNVSV VDLVVNIEVG DATA SEQUENCE VTAEDVNNAF RKAAAGPLKG VLDVCDIPLV SVDFRCSDFS STIDSSLTMV DATA SEQUENCE MGGDMVKVVA WYDNEWGYSQ RVVDLADLVA NKWPGLEXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXCK LYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.491 176.600 -0.181 0.000 0.988 0 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 0 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 1 L N 4.245 125.327 121.223 -0.235 0.000 2.265 1 L HA 0.333 4.705 4.340 0.054 0.000 0.288 1 L C -0.440 176.287 176.870 -0.239 0.000 1.058 1 L CA 0.044 54.685 54.840 -0.332 0.000 0.809 1 L CB 0.773 42.551 42.059 -0.467 0.000 1.179 1 L HN 0.078 nan 8.230 nan 0.000 0.429 2 K N 4.209 124.477 120.400 -0.221 0.000 2.339 2 K HA 0.418 4.770 4.320 0.054 0.000 0.286 2 K C -0.963 175.523 176.600 -0.190 0.000 1.050 2 K CA -0.356 55.830 56.287 -0.169 0.000 0.956 2 K CB 0.975 33.392 32.500 -0.138 0.000 0.990 2 K HN 0.382 nan 8.250 nan 0.000 0.475 3 V N 2.036 121.855 119.914 -0.157 0.000 2.555 3 V HA 0.579 4.732 4.120 0.054 0.000 0.302 3 V C -0.234 175.733 176.094 -0.211 0.000 1.038 3 V CA -0.983 61.216 62.300 -0.169 0.000 0.887 3 V CB 1.646 33.436 31.823 -0.056 0.000 0.991 3 V HN 0.897 nan 8.190 nan 0.000 0.434 4 A N 4.785 127.392 122.820 -0.355 0.000 2.337 4 A HA 0.935 5.288 4.320 0.054 0.000 0.331 4 A C -0.819 176.585 177.584 -0.300 0.000 1.137 4 A CA -0.639 51.137 52.037 -0.435 0.000 0.807 4 A CB 1.089 19.455 19.000 -1.058 0.000 1.250 4 A HN 0.770 nan 8.150 nan 0.000 0.468 5 I N 1.916 122.400 120.570 -0.143 0.000 2.448 5 I HA 0.191 4.394 4.170 0.054 0.000 0.281 5 I C -0.568 175.590 176.117 0.069 0.000 1.027 5 I CA -0.411 60.853 61.300 -0.060 0.000 1.111 5 I CB 1.579 39.617 38.000 0.063 0.000 1.236 5 I HN 0.664 nan 8.210 nan 0.000 0.452 6 N N 4.987 123.737 118.700 0.084 0.000 2.500 6 N HA 0.575 5.348 4.740 0.054 0.000 0.236 6 N C -0.122 175.514 175.510 0.211 0.000 1.022 6 N CA 0.189 53.380 53.050 0.237 0.000 0.935 6 N CB 0.905 39.599 38.487 0.344 0.000 1.147 6 N HN 0.830 nan 8.380 nan 0.000 0.512 7 G N 2.879 111.815 108.800 0.226 0.000 2.768 7 G HA2 -0.149 3.844 3.960 0.054 0.000 0.666 7 G HA3 -0.149 3.844 3.960 0.054 0.000 0.666 7 G C -1.003 174.068 174.900 0.284 0.000 1.162 7 G CA -0.892 44.332 45.100 0.208 0.000 1.226 7 G HN 0.424 nan 8.290 nan 0.000 0.535 8 F N 2.795 122.794 119.950 0.082 0.000 2.606 8 F HA 0.576 5.135 4.527 0.054 0.000 0.347 8 F C 0.926 176.762 175.800 0.060 0.000 1.207 8 F CA -0.394 57.650 58.000 0.073 0.000 1.306 8 F CB 0.540 39.585 39.000 0.075 0.000 1.657 8 F HN 0.656 nan 8.300 nan 0.000 0.606 9 G N 1.833 110.636 108.800 0.005 0.000 2.620 9 G HA2 0.444 4.437 3.960 0.054 0.000 0.301 9 G HA3 0.444 4.437 3.960 0.054 0.000 0.301 9 G C 0.164 175.032 174.900 -0.053 0.000 1.347 9 G CA -0.767 44.307 45.100 -0.044 0.000 0.971 9 G HN 0.092 nan 8.290 nan 0.000 0.488 10 R N 0.290 120.754 120.500 -0.061 0.000 2.483 10 R HA -0.320 4.052 4.340 0.054 0.000 0.258 10 R C 2.030 178.338 176.300 0.014 0.000 0.899 10 R CA 2.178 58.266 56.100 -0.021 0.000 0.200 10 R CB -1.613 28.700 30.300 0.023 0.000 0.589 10 R HN 0.643 nan 8.270 nan 0.000 0.226 11 I N 0.406 121.015 120.570 0.065 0.000 2.208 11 I HA -0.157 4.045 4.170 0.054 0.000 0.245 11 I C 2.357 178.553 176.117 0.132 0.000 1.097 11 I CA 2.361 63.737 61.300 0.128 0.000 1.363 11 I CB -0.844 37.252 38.000 0.159 0.000 1.051 11 I HN 0.501 nan 8.210 nan 0.000 0.413 12 G N -0.205 108.650 108.800 0.092 0.000 2.394 12 G HA2 -0.169 3.824 3.960 0.054 0.000 0.215 12 G HA3 -0.169 3.824 3.960 0.054 0.000 0.215 12 G C 1.792 176.783 174.900 0.151 0.000 1.165 12 G CA 0.353 45.541 45.100 0.148 0.000 0.784 12 G HN 0.332 nan 8.290 nan 0.000 0.535 13 R N 0.291 120.694 120.500 -0.162 0.000 2.090 13 R HA 0.045 4.418 4.340 0.054 0.000 0.228 13 R C 2.180 178.414 176.300 -0.109 0.000 1.110 13 R CA 0.719 56.581 56.100 -0.397 0.000 0.973 13 R CB -0.525 29.358 30.300 -0.696 0.000 0.869 13 R HN 0.249 nan 8.270 nan 0.000 0.440 14 N N 0.689 119.379 118.700 -0.017 0.000 2.205 14 N HA -0.170 4.602 4.740 0.054 0.000 0.186 14 N C 1.555 177.055 175.510 -0.017 0.000 1.015 14 N CA 1.073 54.155 53.050 0.053 0.000 0.862 14 N CB -0.104 38.452 38.487 0.114 0.000 0.986 14 N HN 0.066 nan 8.380 nan 0.000 0.429 15 F N 2.127 122.026 119.950 -0.085 0.000 1.990 15 F HA -0.148 4.412 4.527 0.055 0.000 0.294 15 F C 2.466 178.225 175.800 -0.068 0.000 1.177 15 F CA 1.111 59.053 58.000 -0.096 0.000 1.167 15 F CB -0.947 38.041 39.000 -0.020 0.000 0.971 15 F HN -0.085 nan 8.300 nan 0.000 0.483 16 L N 0.726 122.061 121.223 0.187 0.000 2.054 16 L HA -0.293 4.079 4.340 0.054 0.000 0.220 16 L C 1.070 177.904 176.870 -0.062 0.000 1.081 16 L CA 1.371 56.276 54.840 0.109 0.000 0.780 16 L CB -0.464 41.796 42.059 0.335 0.000 0.893 16 L HN 0.134 nan 8.230 nan 0.000 0.438 17 R N 0.065 120.487 120.500 -0.130 0.000 3.491 17 R HA -0.066 4.307 4.340 0.054 0.000 0.186 17 R C 0.350 176.648 176.300 -0.004 0.000 1.737 17 R CA 0.889 56.904 56.100 -0.142 0.000 1.218 17 R CB -1.275 28.985 30.300 -0.068 0.000 1.301 17 R HN 0.574 nan 8.270 nan 0.000 0.703 18 H N -0.293 118.755 119.070 -0.037 0.000 4.686 18 H HA -0.193 4.396 4.556 0.055 0.000 0.061 18 H C 0.617 175.991 175.328 0.077 0.000 0.624 18 H CA 1.592 57.692 56.048 0.087 0.000 0.900 18 H CB -1.374 28.558 29.762 0.283 0.000 0.412 18 H HN 0.616 nan 8.280 nan 0.000 0.815 19 G N 3.053 111.918 108.800 0.108 0.000 2.789 19 G HA2 0.415 4.407 3.960 0.054 0.000 0.281 19 G HA3 0.415 4.407 3.960 0.054 0.000 0.281 19 G C -0.138 174.761 174.900 -0.001 0.000 0.708 19 G CA 0.235 45.352 45.100 0.029 0.000 2.067 19 G HN 0.425 nan 8.290 nan 0.000 0.554 20 R N 0.752 121.204 120.500 -0.079 0.000 2.836 20 R HA 0.371 4.743 4.340 0.054 0.000 0.269 20 R C 0.918 177.173 176.300 -0.076 0.000 1.010 20 R CA -1.036 55.021 56.100 -0.072 0.000 0.930 20 R CB 1.311 31.550 30.300 -0.102 0.000 1.218 20 R HN 0.298 nan 8.270 nan 0.000 0.473 21 K N 0.918 121.281 120.400 -0.062 0.000 1.980 21 K HA -0.183 4.169 4.320 0.054 0.000 0.223 21 K C 0.169 176.731 176.600 -0.063 0.000 1.052 21 K CA 2.516 58.770 56.287 -0.055 0.000 0.974 21 K CB 0.078 32.549 32.500 -0.048 0.000 0.734 21 K HN 0.722 nan 8.250 nan 0.000 0.447 22 D N -2.001 118.358 120.400 -0.067 0.000 4.082 22 D HA 0.008 4.680 4.640 0.054 0.000 0.255 22 D C -1.038 175.220 176.300 -0.070 0.000 1.427 22 D CA -0.192 53.768 54.000 -0.067 0.000 0.804 22 D CB -0.637 40.130 40.800 -0.054 0.000 1.364 22 D HN -0.110 nan 8.370 nan 0.000 0.809 23 S N 1.530 117.180 115.700 -0.082 0.000 2.599 23 S HA 0.061 4.564 4.470 0.054 0.000 0.303 23 S C -1.291 173.260 174.600 -0.082 0.000 1.267 23 S CA -0.126 58.023 58.200 -0.086 0.000 1.055 23 S CB 1.009 64.145 63.200 -0.106 0.000 0.790 23 S HN 0.207 nan 8.310 nan 0.000 0.500 24 P HA 0.035 nan 4.420 nan 0.000 0.230 24 P C -0.127 177.103 177.300 -0.117 0.000 1.158 24 P CA 0.498 63.539 63.100 -0.098 0.000 0.769 24 P CB 0.176 31.816 31.700 -0.099 0.000 0.807 25 L N 0.098 121.261 121.223 -0.100 0.000 2.464 25 L HA 0.225 4.598 4.340 0.054 0.000 0.264 25 L C 0.369 177.194 176.870 -0.075 0.000 1.199 25 L CA 0.820 55.608 54.840 -0.088 0.000 0.818 25 L CB -0.298 41.733 42.059 -0.045 0.000 1.102 25 L HN -0.022 nan 8.230 nan 0.000 0.473 26 D N 0.430 120.790 120.400 -0.066 0.000 2.318 26 D HA 0.241 4.914 4.640 0.054 0.000 0.233 26 D C -0.940 175.337 176.300 -0.038 0.000 1.348 26 D CA -0.335 53.634 54.000 -0.051 0.000 0.983 26 D CB 1.090 41.847 40.800 -0.071 0.000 1.416 26 D HN 0.121 nan 8.370 nan 0.000 0.558 27 V N 3.500 123.419 119.914 0.008 0.000 2.493 27 V HA 0.108 4.260 4.120 0.054 0.000 0.292 27 V C 1.610 177.686 176.094 -0.030 0.000 1.016 27 V CA 0.426 62.738 62.300 0.021 0.000 1.097 27 V CB 0.878 32.763 31.823 0.104 0.000 0.947 27 V HN 0.616 nan 8.190 nan 0.000 0.479 28 V N 2.816 122.690 119.914 -0.066 0.000 3.451 28 V HA 0.541 4.694 4.120 0.054 0.000 0.288 28 V C 0.164 176.206 176.094 -0.087 0.000 1.502 28 V CA 0.076 62.325 62.300 -0.085 0.000 1.026 28 V CB 0.817 32.592 31.823 -0.079 0.000 0.840 28 V HN 0.577 nan 8.190 nan 0.000 0.437 29 V N -0.093 119.779 119.914 -0.071 0.000 3.077 29 V HA 0.772 4.924 4.120 0.054 0.000 0.299 29 V C -1.588 174.504 176.094 -0.004 0.000 1.276 29 V CA -0.278 62.009 62.300 -0.020 0.000 0.993 29 V CB 2.421 34.287 31.823 0.071 0.000 1.076 29 V HN 0.102 nan 8.190 nan 0.000 0.434 30 V N 4.128 124.050 119.914 0.014 0.000 2.823 30 V HA 0.597 4.749 4.120 0.054 0.000 0.312 30 V C -0.620 175.517 176.094 0.072 0.000 1.072 30 V CA -0.750 61.528 62.300 -0.036 0.000 0.937 30 V CB 2.174 33.795 31.823 -0.336 0.000 1.013 30 V HN 0.914 nan 8.190 nan 0.000 0.430 31 N N 2.303 121.081 118.700 0.131 0.000 2.976 31 N HA 0.201 4.973 4.740 0.054 0.000 0.255 31 N C -1.118 174.485 175.510 0.154 0.000 1.312 31 N CA -0.246 52.903 53.050 0.165 0.000 0.897 31 N CB 0.446 39.078 38.487 0.242 0.000 1.184 31 N HN 0.751 nan 8.380 nan 0.000 0.497 32 D N 1.129 121.603 120.400 0.125 0.000 2.392 32 D HA 0.137 4.810 4.640 0.054 0.000 0.228 32 D C -0.594 175.782 176.300 0.126 0.000 1.074 32 D CA -0.300 53.802 54.000 0.171 0.000 0.838 32 D CB 0.954 41.897 40.800 0.239 0.000 1.067 32 D HN 0.210 nan 8.370 nan 0.000 0.511 33 S N 2.614 118.382 115.700 0.114 0.000 4.027 33 S HA 0.406 4.909 4.470 0.054 0.000 0.188 33 S C 0.459 175.107 174.600 0.080 0.000 1.230 33 S CA -0.341 57.910 58.200 0.084 0.000 0.920 33 S CB -0.052 63.191 63.200 0.072 0.000 1.577 33 S HN 0.615 nan 8.310 nan 0.000 0.445 37 V N 0.671 120.648 119.914 0.105 0.000 2.427 37 V HA -0.113 4.039 4.120 0.054 0.000 0.248 37 V C 2.835 178.987 176.094 0.097 0.000 1.051 37 V CA 2.628 65.008 62.300 0.133 0.000 1.048 37 V CB -1.050 30.869 31.823 0.159 0.000 0.666 37 V HN 0.883 nan 8.190 nan 0.000 0.456 38 K N 1.298 121.751 120.400 0.088 0.000 1.965 38 K HA -0.215 4.138 4.320 0.054 0.000 0.220 38 K C 2.391 179.052 176.600 0.101 0.000 1.046 38 K CA 1.989 58.327 56.287 0.084 0.000 0.974 38 K CB -1.161 31.373 32.500 0.058 0.000 0.738 38 K HN 0.235 nan 8.250 nan 0.000 0.444 39 S N 0.416 116.170 115.700 0.090 0.000 2.407 39 S HA -0.188 4.315 4.470 0.054 0.000 0.235 39 S C 2.034 176.727 174.600 0.154 0.000 1.036 39 S CA 1.295 59.562 58.200 0.111 0.000 1.013 39 S CB -0.553 62.701 63.200 0.090 0.000 0.820 39 S HN 0.523 nan 8.310 nan 0.000 0.476 40 A N -0.333 122.573 122.820 0.144 0.000 1.975 40 A HA 0.077 4.429 4.320 0.054 0.000 0.215 40 A C 2.295 179.931 177.584 0.088 0.000 1.170 40 A CA 1.651 53.810 52.037 0.202 0.000 0.656 40 A CB -1.002 18.057 19.000 0.099 0.000 0.821 40 A HN 0.544 nan 8.150 nan 0.000 0.449 41 T N -1.418 113.115 114.554 -0.034 0.000 2.643 41 T HA -0.066 4.316 4.350 0.054 0.000 0.256 41 T C 1.832 176.527 174.700 -0.008 0.000 1.061 41 T CA 1.582 63.596 62.100 -0.143 0.000 1.163 41 T CB -0.546 68.283 68.868 -0.064 0.000 0.865 41 T HN 0.681 nan 8.240 nan 0.000 0.407 42 H N 1.301 120.380 119.070 0.016 0.000 2.278 42 H HA -0.125 4.464 4.556 0.055 0.000 0.287 42 H C 1.916 177.289 175.328 0.075 0.000 1.107 42 H CA 1.893 58.002 56.048 0.101 0.000 1.192 42 H CB -0.663 29.182 29.762 0.140 0.000 1.346 42 H HN 0.203 nan 8.280 nan 0.000 0.478 43 L N -0.313 120.982 121.223 0.121 0.000 2.450 43 L HA -0.111 4.261 4.340 0.054 0.000 0.224 43 L C 2.116 178.912 176.870 -0.123 0.000 1.149 43 L CA 0.445 55.289 54.840 0.008 0.000 0.816 43 L CB -0.236 41.838 42.059 0.025 0.000 0.932 43 L HN 0.336 nan 8.230 nan 0.000 0.449 44 L N -0.337 120.813 121.223 -0.123 0.000 2.354 44 L HA -0.035 4.338 4.340 0.054 0.000 0.212 44 L C 2.259 179.037 176.870 -0.153 0.000 1.091 44 L CA 1.467 56.203 54.840 -0.173 0.000 0.828 44 L CB -0.268 41.753 42.059 -0.064 0.000 0.973 44 L HN -0.045 nan 8.230 nan 0.000 0.461 45 K N -0.622 119.643 120.400 -0.224 0.000 2.098 45 K HA 0.005 4.357 4.320 0.054 0.000 0.203 45 K C -0.477 175.791 176.600 -0.553 0.000 1.051 45 K CA 1.140 57.175 56.287 -0.420 0.000 0.957 45 K CB -0.132 31.880 32.500 -0.813 0.000 0.738 45 K HN 0.272 nan 8.250 nan 0.000 0.447 46 Y N 1.073 121.276 120.300 -0.162 0.000 2.345 46 Y HA 0.357 4.940 4.550 0.054 0.000 0.331 46 Y C -0.822 175.007 175.900 -0.118 0.000 0.959 46 Y CA -1.731 56.273 58.100 -0.160 0.000 1.204 46 Y CB 1.270 39.555 38.460 -0.290 0.000 1.135 46 Y HN -0.036 nan 8.280 nan 0.000 0.477 47 D N 1.323 121.755 120.400 0.053 0.000 2.593 47 D HA 0.216 4.889 4.640 0.054 0.000 0.251 47 D C 0.171 176.482 176.300 0.018 0.000 1.140 47 D CA -0.197 53.809 54.000 0.010 0.000 0.855 47 D CB 2.009 42.789 40.800 -0.034 0.000 1.267 47 D HN 0.494 nan 8.370 nan 0.000 0.532 48 S N 2.741 118.452 115.700 0.018 0.000 2.442 48 S HA -0.033 4.469 4.470 0.054 0.000 0.236 48 S C 1.759 176.354 174.600 -0.009 0.000 1.007 48 S CA 0.634 58.841 58.200 0.011 0.000 0.965 48 S CB 0.222 63.434 63.200 0.020 0.000 0.773 48 S HN 0.618 nan 8.310 nan 0.000 0.504 49 I N -0.296 120.263 120.570 -0.018 0.000 4.035 49 I HA 0.171 4.374 4.170 0.054 0.000 0.321 49 I C 1.208 177.293 176.117 -0.053 0.000 1.289 49 I CA 0.506 61.784 61.300 -0.038 0.000 1.236 49 I CB 0.237 38.215 38.000 -0.037 0.000 1.076 49 I HN 0.198 nan 8.210 nan 0.000 0.418 50 L N 0.171 121.365 121.223 -0.048 0.000 2.642 50 L HA 0.431 4.804 4.340 0.054 0.000 0.233 50 L C 0.812 177.646 176.870 -0.060 0.000 1.077 50 L CA 0.133 54.925 54.840 -0.081 0.000 0.879 50 L CB 0.190 42.208 42.059 -0.068 0.000 1.151 50 L HN 0.287 nan 8.230 nan 0.000 0.495 51 G N 0.739 109.527 108.800 -0.021 0.000 2.722 51 G HA2 -0.211 3.781 3.960 0.054 0.000 0.686 51 G HA3 -0.211 3.781 3.960 0.054 0.000 0.686 51 G C -0.087 174.839 174.900 0.043 0.000 1.282 51 G CA -0.591 44.514 45.100 0.008 0.000 0.817 51 G HN -0.040 nan 8.290 nan 0.000 0.605 52 T N 2.254 116.857 114.554 0.082 0.000 2.517 52 T HA 0.050 4.433 4.350 0.054 0.000 0.229 52 T C 0.614 175.366 174.700 0.086 0.000 1.039 52 T CA 1.050 63.203 62.100 0.090 0.000 1.186 52 T CB -0.112 68.837 68.868 0.134 0.000 1.016 52 T HN 1.131 nan 8.240 nan 0.000 0.475 53 F N 4.470 124.336 119.950 -0.140 0.000 2.541 53 F HA 0.159 4.718 4.527 0.053 0.000 0.378 53 F C 0.990 176.727 175.800 -0.105 0.000 1.068 53 F CA -1.253 56.676 58.000 -0.119 0.000 1.199 53 F CB 0.129 39.039 39.000 -0.150 0.000 1.091 53 F HN 0.401 nan 8.300 nan 0.000 0.555 54 K N 6.099 126.374 120.400 -0.209 0.000 2.243 54 K HA 0.521 4.874 4.320 0.054 0.000 0.232 54 K C -0.593 175.680 176.600 -0.544 0.000 1.237 54 K CA 0.078 56.182 56.287 -0.305 0.000 1.161 54 K CB -0.491 31.938 32.500 -0.118 0.000 1.505 54 K HN 0.662 nan 8.250 nan 0.000 0.271 55 A N 1.740 124.204 122.820 -0.594 0.000 2.601 55 A HA 0.098 4.451 4.320 0.054 0.000 0.303 55 A C -1.660 175.713 177.584 -0.352 0.000 1.004 55 A CA -1.152 50.586 52.037 -0.498 0.000 0.742 55 A CB 0.527 19.096 19.000 -0.719 0.000 1.250 55 A HN 0.461 nan 8.150 nan 0.000 0.406 56 D N 1.002 121.289 120.400 -0.189 0.000 2.402 56 D HA 0.344 5.016 4.640 0.054 0.000 0.268 56 D C -0.171 176.090 176.300 -0.066 0.000 1.294 56 D CA 1.088 55.027 54.000 -0.101 0.000 0.945 56 D CB 0.496 41.267 40.800 -0.048 0.000 1.112 56 D HN 0.318 nan 8.370 nan 0.000 0.517 57 V N 4.041 123.927 119.914 -0.046 0.000 2.304 57 V HA 0.263 4.416 4.120 0.054 0.000 0.278 57 V C 0.289 176.425 176.094 0.070 0.000 1.018 57 V CA -0.673 61.651 62.300 0.040 0.000 0.814 57 V CB 1.082 32.914 31.823 0.014 0.000 1.021 57 V HN 0.282 nan 8.190 nan 0.000 0.440 58 K N 3.784 124.255 120.400 0.119 0.000 2.221 58 K HA 0.723 5.075 4.320 0.054 0.000 0.243 58 K C -0.651 176.050 176.600 0.168 0.000 0.968 58 K CA -0.582 55.773 56.287 0.113 0.000 0.846 58 K CB 1.670 34.216 32.500 0.076 0.000 1.141 58 K HN 0.499 nan 8.250 nan 0.000 0.434 59 I N 1.781 122.434 120.570 0.138 0.000 2.677 59 I HA 0.118 4.320 4.170 0.054 0.000 0.305 59 I C 0.839 177.019 176.117 0.106 0.000 0.988 59 I CA -0.569 60.822 61.300 0.152 0.000 1.260 59 I CB 0.941 39.016 38.000 0.124 0.000 1.410 59 I HN 0.761 nan 8.210 nan 0.000 0.523 60 D N 2.253 122.674 120.400 0.034 0.000 3.984 60 D HA -0.338 4.334 4.640 0.054 0.000 0.260 60 D C 0.420 176.746 176.300 0.044 0.000 2.209 60 D CA 1.604 55.622 54.000 0.031 0.000 0.951 60 D CB 0.068 40.880 40.800 0.020 0.000 0.945 60 D HN 0.819 nan 8.370 nan 0.000 1.066 61 N N -0.193 118.532 118.700 0.041 0.000 2.184 61 N HA 0.037 4.809 4.740 0.054 0.000 0.206 61 N C -0.602 174.941 175.510 0.055 0.000 1.151 61 N CA 0.550 53.628 53.050 0.047 0.000 0.878 61 N CB 0.301 38.810 38.487 0.036 0.000 1.014 61 N HN 0.439 nan 8.380 nan 0.000 0.512 62 E N -1.370 118.862 120.200 0.054 0.000 4.032 62 E HA 0.179 4.562 4.350 0.054 0.000 0.202 62 E C -1.234 175.389 176.600 0.038 0.000 1.093 62 E CA -0.611 55.823 56.400 0.057 0.000 1.472 62 E CB -0.423 29.301 29.700 0.040 0.000 1.197 62 E HN 0.033 nan 8.360 nan 0.000 0.396 63 T N 0.820 115.402 114.554 0.046 0.000 3.670 63 T HA 0.158 4.540 4.350 0.054 0.000 0.238 63 T C -0.380 174.296 174.700 -0.041 0.000 0.793 63 T CA -0.796 61.279 62.100 -0.042 0.000 1.523 63 T CB -0.795 68.043 68.868 -0.049 0.000 0.854 63 T HN 0.370 nan 8.240 nan 0.000 0.591 64 F N 0.880 120.837 119.950 0.012 0.000 2.426 64 F HA 0.780 5.339 4.527 0.053 0.000 0.309 64 F C 0.353 176.165 175.800 0.020 0.000 1.246 64 F CA -0.767 57.246 58.000 0.022 0.000 1.229 64 F CB 0.498 39.518 39.000 0.033 0.000 1.255 64 F HN 0.334 nan 8.300 nan 0.000 0.558 65 S N 0.587 116.404 115.700 0.195 0.000 2.575 65 S HA 0.597 5.099 4.470 0.054 0.000 0.278 65 S C -1.106 173.620 174.600 0.210 0.000 1.139 65 S CA -0.844 57.392 58.200 0.060 0.000 0.954 65 S CB 0.880 64.088 63.200 0.013 0.000 1.054 65 S HN 0.716 nan 8.310 nan 0.000 0.483 66 I N 2.773 123.450 120.570 0.179 0.000 2.268 66 I HA 0.293 4.495 4.170 0.054 0.000 0.290 66 I C -0.477 175.686 176.117 0.076 0.000 1.125 66 I CA -0.091 61.297 61.300 0.146 0.000 1.236 66 I CB -0.176 37.935 38.000 0.185 0.000 1.469 66 I HN 0.735 nan 8.210 nan 0.000 0.512 67 D N 4.804 125.226 120.400 0.036 0.000 2.914 67 D HA -0.151 4.522 4.640 0.054 0.000 0.226 67 D C 0.999 177.324 176.300 0.042 0.000 1.112 67 D CA 1.379 55.400 54.000 0.034 0.000 0.778 67 D CB -1.050 39.795 40.800 0.076 0.000 1.095 67 D HN 0.972 nan 8.370 nan 0.000 0.436 68 G N -0.481 108.339 108.800 0.033 0.000 2.420 68 G HA2 -0.349 3.643 3.960 0.054 0.000 0.221 68 G HA3 -0.349 3.643 3.960 0.054 0.000 0.221 68 G C 0.269 175.173 174.900 0.008 0.000 1.117 68 G CA 0.212 45.323 45.100 0.019 0.000 0.657 68 G HN 0.422 nan 8.290 nan 0.000 0.512 69 K N 2.613 123.025 120.400 0.020 0.000 2.395 69 K HA 0.381 4.734 4.320 0.054 0.000 0.283 69 K C -2.398 174.169 176.600 -0.054 0.000 1.068 69 K CA -0.941 55.346 56.287 -0.001 0.000 1.039 69 K CB 0.762 33.284 32.500 0.036 0.000 0.924 69 K HN 0.241 nan 8.250 nan 0.000 0.468 70 P HA 0.202 nan 4.420 nan 0.000 0.274 70 P C -0.511 176.621 177.300 -0.281 0.000 1.237 70 P CA -0.201 62.789 63.100 -0.182 0.000 0.793 70 P CB 0.721 32.346 31.700 -0.125 0.000 0.977 71 I N 0.663 120.931 120.570 -0.504 0.000 2.563 71 I HA 0.232 4.434 4.170 0.054 0.000 0.285 71 I C -0.136 175.686 176.117 -0.492 0.000 1.123 71 I CA -0.972 59.989 61.300 -0.565 0.000 1.059 71 I CB 1.902 39.358 38.000 -0.906 0.000 1.229 71 I HN 0.118 nan 8.210 nan 0.000 0.442 72 K N 4.150 124.415 120.400 -0.225 0.000 2.326 72 K HA 0.514 4.867 4.320 0.054 0.000 0.275 72 K C -0.964 175.606 176.600 -0.049 0.000 1.018 72 K CA 0.028 56.251 56.287 -0.106 0.000 0.962 72 K CB 1.050 33.527 32.500 -0.038 0.000 0.953 72 K HN 0.330 nan 8.250 nan 0.000 0.475 73 V N 4.918 124.840 119.914 0.015 0.000 2.525 73 V HA 0.388 4.540 4.120 0.054 0.000 0.299 73 V C -0.699 175.436 176.094 0.069 0.000 1.034 73 V CA -0.819 61.520 62.300 0.065 0.000 0.863 73 V CB 1.738 33.639 31.823 0.131 0.000 0.999 73 V HN 0.552 nan 8.190 nan 0.000 0.423 74 V N 2.930 122.891 119.914 0.077 0.000 3.166 74 V HA 0.822 4.975 4.120 0.054 0.000 0.317 74 V C -0.090 176.037 176.094 0.056 0.000 1.136 74 V CA -0.694 61.640 62.300 0.056 0.000 1.035 74 V CB 2.209 34.053 31.823 0.036 0.000 1.110 74 V HN 0.806 nan 8.190 nan 0.000 0.450 75 S N 2.040 117.760 115.700 0.033 0.000 2.649 75 S HA 0.590 5.092 4.470 0.054 0.000 0.274 75 S C -1.450 173.160 174.600 0.018 0.000 1.176 75 S CA -0.502 57.722 58.200 0.041 0.000 0.988 75 S CB 0.704 63.936 63.200 0.053 0.000 1.071 75 S HN 0.856 nan 8.310 nan 0.000 0.478 76 N N 2.631 121.342 118.700 0.019 0.000 2.864 76 N HA 0.237 5.009 4.740 0.054 0.000 0.247 76 N C 0.359 175.892 175.510 0.037 0.000 1.071 76 N CA -0.460 52.594 53.050 0.007 0.000 1.056 76 N CB 1.399 39.863 38.487 -0.038 0.000 1.661 76 N HN 0.676 nan 8.380 nan 0.000 0.570 77 R N 0.151 120.684 120.500 0.054 0.000 2.152 77 R HA -0.044 4.329 4.340 0.054 0.000 0.232 77 R C -0.119 176.265 176.300 0.141 0.000 1.117 77 R CA 0.742 56.904 56.100 0.105 0.000 0.981 77 R CB 0.131 30.477 30.300 0.078 0.000 0.870 77 R HN 0.404 nan 8.270 nan 0.000 0.451 78 D N 0.466 120.888 120.400 0.037 0.000 2.479 78 D HA 0.124 4.797 4.640 0.054 0.000 0.218 78 D C -1.851 174.364 176.300 -0.142 0.000 1.131 78 D CA -2.364 51.614 54.000 -0.036 0.000 0.916 78 D CB 1.447 42.217 40.800 -0.050 0.000 1.022 78 D HN -0.150 nan 8.370 nan 0.000 0.515 79 P HA -0.203 nan 4.420 nan 0.000 0.219 79 P C 1.711 178.808 177.300 -0.338 0.000 1.153 79 P CA 1.003 63.893 63.100 -0.350 0.000 0.865 79 P CB 0.250 31.533 31.700 -0.694 0.000 0.788 80 L N -0.932 120.131 121.223 -0.267 0.000 2.081 80 L HA -0.220 4.152 4.340 0.054 0.000 0.212 80 L C 2.006 178.768 176.870 -0.180 0.000 1.080 80 L CA 1.690 56.412 54.840 -0.195 0.000 0.754 80 L CB -0.907 41.065 42.059 -0.146 0.000 0.893 80 L HN 0.056 nan 8.230 nan 0.000 0.433 81 K N 0.037 120.329 120.400 -0.179 0.000 2.487 81 K HA 0.125 4.477 4.320 0.054 0.000 0.192 81 K C 0.445 176.913 176.600 -0.221 0.000 1.027 81 K CA 0.025 56.219 56.287 -0.154 0.000 1.054 81 K CB 0.017 32.450 32.500 -0.111 0.000 0.824 81 K HN 0.255 nan 8.250 nan 0.000 0.510 82 L N 2.185 123.181 121.223 -0.377 0.000 2.456 82 L HA 0.074 4.446 4.340 0.054 0.000 0.272 82 L C -1.832 174.781 176.870 -0.428 0.000 1.189 82 L CA -1.563 52.899 54.840 -0.630 0.000 0.846 82 L CB 0.333 41.544 42.059 -1.412 0.000 1.111 82 L HN -0.198 nan 8.230 nan 0.000 0.475 83 P HA 0.002 nan 4.420 nan 0.000 0.249 83 P C 0.630 178.110 177.300 0.300 0.000 1.593 83 P CA 0.214 63.333 63.100 0.032 0.000 0.896 83 P CB -0.034 31.700 31.700 0.058 0.000 1.581 84 W N 0.698 122.013 121.300 0.026 0.000 2.318 84 W HA -0.265 4.428 4.660 0.055 0.000 0.313 84 W C 2.298 178.829 176.519 0.021 0.000 1.221 84 W CA 0.493 57.852 57.345 0.023 0.000 1.266 84 W CB -0.594 28.890 29.460 0.040 0.000 1.150 84 W HN 0.083 nan 8.180 nan 0.000 0.496 85 A N 0.231 123.222 122.820 0.284 0.000 1.855 85 A HA -0.253 4.100 4.320 0.054 0.000 0.215 85 A C 1.787 179.444 177.584 0.121 0.000 1.191 85 A CA 1.874 54.008 52.037 0.162 0.000 0.613 85 A CB -1.144 17.926 19.000 0.115 0.000 0.829 85 A HN 0.369 nan 8.150 nan 0.000 0.442 86 E N -0.195 120.072 120.200 0.111 0.000 2.086 86 E HA -0.223 4.159 4.350 0.054 0.000 0.200 86 E C 1.836 178.484 176.600 0.080 0.000 1.012 86 E CA 1.646 58.094 56.400 0.080 0.000 0.812 86 E CB -0.226 29.515 29.700 0.068 0.000 0.743 86 E HN 0.636 nan 8.360 nan 0.000 0.453 87 L N -0.924 120.366 121.223 0.112 0.000 2.341 87 L HA 0.119 4.492 4.340 0.054 0.000 0.214 87 L C 1.340 178.240 176.870 0.050 0.000 1.115 87 L CA 0.426 55.315 54.840 0.081 0.000 0.820 87 L CB -0.039 42.086 42.059 0.109 0.000 0.944 87 L HN 0.384 nan 8.230 nan 0.000 0.452 88 G N 1.421 110.264 108.800 0.071 0.000 2.341 88 G HA2 -0.210 3.783 3.960 0.054 0.000 0.278 88 G HA3 -0.210 3.783 3.960 0.054 0.000 0.278 88 G C -0.018 174.881 174.900 -0.002 0.000 1.111 88 G CA -0.565 44.562 45.100 0.046 0.000 0.982 88 G HN 0.081 nan 8.290 nan 0.000 0.502 89 I N 0.824 121.376 120.570 -0.029 0.000 2.533 89 I HA 0.130 4.332 4.170 0.054 0.000 0.284 89 I C 0.984 177.029 176.117 -0.119 0.000 1.109 89 I CA -0.103 61.091 61.300 -0.176 0.000 1.412 89 I CB 0.861 38.578 38.000 -0.472 0.000 1.396 89 I HN 0.222 nan 8.210 nan 0.000 0.543 90 D N 5.944 126.264 120.400 -0.132 0.000 2.259 90 D HA 0.218 4.890 4.640 0.054 0.000 0.216 90 D C 0.625 176.915 176.300 -0.018 0.000 0.961 90 D CA 1.173 55.149 54.000 -0.040 0.000 0.878 90 D CB 1.015 41.657 40.800 -0.265 0.000 1.009 90 D HN 0.361 nan 8.370 nan 0.000 0.490 91 I N 0.981 121.459 120.570 -0.153 0.000 2.647 91 I HA 0.245 4.447 4.170 0.054 0.000 0.295 91 I C -0.920 175.031 176.117 -0.276 0.000 1.078 91 I CA -0.822 60.398 61.300 -0.134 0.000 1.048 91 I CB 3.226 41.165 38.000 -0.101 0.000 1.239 91 I HN -0.384 nan 8.210 nan 0.000 0.421 92 V N 6.153 125.902 119.914 -0.274 0.000 2.444 92 V HA 0.372 4.524 4.120 0.054 0.000 0.294 92 V C -0.092 175.837 176.094 -0.276 0.000 1.022 92 V CA -0.590 61.475 62.300 -0.392 0.000 0.850 92 V CB 2.084 33.587 31.823 -0.535 0.000 0.992 92 V HN 0.383 nan 8.190 nan 0.000 0.426 93 I N 3.861 124.242 120.570 -0.315 0.000 2.256 93 I HA 0.274 4.476 4.170 0.054 0.000 0.294 93 I C 0.740 176.762 176.117 -0.158 0.000 1.127 93 I CA -0.263 60.843 61.300 -0.324 0.000 1.247 93 I CB 0.413 38.008 38.000 -0.676 0.000 1.460 93 I HN 0.592 nan 8.210 nan 0.000 0.511 94 E N 5.076 125.253 120.200 -0.037 0.000 1.795 94 E HA 0.202 4.584 4.350 0.054 0.000 0.261 94 E C 0.703 177.364 176.600 0.101 0.000 1.238 94 E CA -0.054 56.418 56.400 0.120 0.000 1.001 94 E CB 0.556 30.402 29.700 0.244 0.000 1.065 94 E HN 0.675 nan 8.360 nan 0.000 0.418 95 G N 2.392 111.242 108.800 0.084 0.000 4.649 95 G HA2 0.113 4.106 3.960 0.054 0.000 0.312 95 G HA3 0.113 4.106 3.960 0.054 0.000 0.312 95 G C 0.884 175.831 174.900 0.078 0.000 1.403 95 G CA 0.021 45.167 45.100 0.078 0.000 1.248 95 G HN 0.435 nan 8.290 nan 0.000 0.581 96 T N -3.708 110.877 114.554 0.052 0.000 2.964 96 T HA 0.352 4.735 4.350 0.054 0.000 0.249 96 T C 1.836 176.494 174.700 -0.069 0.000 1.000 96 T CA 1.051 63.141 62.100 -0.016 0.000 0.992 96 T CB 0.329 69.138 68.868 -0.097 0.000 1.087 96 T HN 1.404 nan 8.240 nan 0.000 0.489 97 G N 0.661 109.425 108.800 -0.061 0.000 2.143 97 G HA2 -0.272 3.721 3.960 0.054 0.000 0.249 97 G HA3 -0.272 3.721 3.960 0.054 0.000 0.249 97 G C 0.680 175.474 174.900 -0.177 0.000 0.981 97 G CA 0.414 45.465 45.100 -0.081 0.000 0.665 97 G HN 0.789 nan 8.290 nan 0.000 0.528 98 V N -1.269 118.481 119.914 -0.274 0.000 2.840 98 V HA 0.411 4.563 4.120 0.054 0.000 0.234 98 V C 1.124 177.066 176.094 -0.254 0.000 1.159 98 V CA 0.638 62.700 62.300 -0.397 0.000 1.194 98 V CB -0.441 30.952 31.823 -0.717 0.000 0.971 98 V HN 0.148 nan 8.190 nan 0.000 0.494 99 F N 3.142 123.090 119.950 -0.004 0.000 2.566 99 F HA 0.428 4.987 4.527 0.054 0.000 0.349 99 F C 0.802 176.615 175.800 0.022 0.000 1.245 99 F CA -0.847 57.154 58.000 0.002 0.000 1.169 99 F CB -0.017 38.989 39.000 0.011 0.000 1.470 99 F HN 0.041 nan 8.300 nan 0.000 0.634 100 V N -1.863 118.142 119.914 0.152 0.000 3.252 100 V HA 0.317 4.470 4.120 0.054 0.000 0.320 100 V C -0.398 175.740 176.094 0.073 0.000 1.459 100 V CA -0.496 61.861 62.300 0.094 0.000 1.095 100 V CB -0.534 31.314 31.823 0.043 0.000 0.997 100 V HN 0.390 nan 8.190 nan 0.000 0.469 101 D N -0.317 120.132 120.400 0.083 0.000 2.374 101 D HA 0.619 5.291 4.640 0.054 0.000 0.239 101 D C 1.437 177.767 176.300 0.049 0.000 0.991 101 D CA 0.080 54.112 54.000 0.053 0.000 0.960 101 D CB 1.386 42.211 40.800 0.042 0.000 1.284 101 D HN 0.013 nan 8.370 nan 0.000 0.512 102 G N 0.083 108.902 108.800 0.032 0.000 2.586 102 G HA2 -0.194 3.798 3.960 0.054 0.000 0.218 102 G HA3 -0.194 3.798 3.960 0.054 0.000 0.218 102 G C -0.818 174.090 174.900 0.013 0.000 1.216 102 G CA 0.960 46.076 45.100 0.025 0.000 0.786 102 G HN 0.516 nan 8.290 nan 0.000 0.583 103 P HA -0.131 nan 4.420 nan 0.000 0.217 103 P C 2.102 179.373 177.300 -0.050 0.000 1.162 103 P CA 2.015 65.105 63.100 -0.018 0.000 0.901 103 P CB -0.520 31.175 31.700 -0.009 0.000 0.793 104 G N -0.013 108.773 108.800 -0.023 0.000 2.705 104 G HA2 -0.231 3.761 3.960 0.054 0.000 0.214 104 G HA3 -0.231 3.761 3.960 0.054 0.000 0.214 104 G C 1.699 176.495 174.900 -0.173 0.000 1.321 104 G CA 1.327 46.381 45.100 -0.076 0.000 0.826 104 G HN 0.332 nan 8.290 nan 0.000 0.595 105 A N 0.503 123.329 122.820 0.009 0.000 2.054 105 A HA -0.016 4.337 4.320 0.054 0.000 0.223 105 A C 2.569 180.170 177.584 0.030 0.000 1.169 105 A CA 2.411 54.491 52.037 0.072 0.000 0.655 105 A CB -1.041 18.051 19.000 0.153 0.000 0.812 105 A HN 0.798 nan 8.150 nan 0.000 0.462 106 G N -0.913 107.878 108.800 -0.015 0.000 2.534 106 G HA2 -0.109 3.884 3.960 0.054 0.000 0.217 106 G HA3 -0.109 3.884 3.960 0.054 0.000 0.217 106 G C 1.452 176.325 174.900 -0.045 0.000 1.128 106 G CA 0.720 45.823 45.100 0.005 0.000 0.784 106 G HN 0.621 nan 8.290 nan 0.000 0.542 107 K N -0.032 120.253 120.400 -0.192 0.000 2.281 107 K HA -0.125 4.228 4.320 0.054 0.000 0.203 107 K C 1.970 178.463 176.600 -0.178 0.000 1.046 107 K CA 0.898 57.029 56.287 -0.259 0.000 0.938 107 K CB -0.174 32.037 32.500 -0.482 0.000 0.737 107 K HN 0.325 nan 8.250 nan 0.000 0.458 108 H N 0.657 119.727 119.070 -0.001 0.000 2.428 108 H HA -0.026 4.562 4.556 0.054 0.000 0.296 108 H C 2.089 177.557 175.328 0.232 0.000 1.062 108 H CA 0.903 57.071 56.048 0.201 0.000 1.350 108 H CB 0.109 30.053 29.762 0.304 0.000 1.403 108 H HN 0.111 nan 8.280 nan 0.000 0.533 109 I N 0.873 121.583 120.570 0.234 0.000 2.202 109 I HA -0.215 3.987 4.170 0.054 0.000 0.242 109 I C 2.183 178.373 176.117 0.123 0.000 1.091 109 I CA 0.947 62.345 61.300 0.164 0.000 1.368 109 I CB -1.275 36.785 38.000 0.101 0.000 1.058 109 I HN 0.213 nan 8.210 nan 0.000 0.410 110 Q N 0.925 120.765 119.800 0.066 0.000 2.181 110 Q HA -0.149 4.223 4.340 0.054 0.000 0.205 110 Q C 2.315 178.337 176.000 0.038 0.000 0.980 110 Q CA 1.856 57.675 55.803 0.028 0.000 0.862 110 Q CB -0.274 28.452 28.738 -0.021 0.000 0.905 110 Q HN 0.589 nan 8.270 nan 0.000 0.429 111 A N -0.117 122.740 122.820 0.061 0.000 2.119 111 A HA 0.165 4.518 4.320 0.054 0.000 0.217 111 A C 1.535 179.207 177.584 0.146 0.000 1.153 111 A CA 1.195 53.258 52.037 0.042 0.000 0.692 111 A CB -0.037 18.917 19.000 -0.077 0.000 0.799 111 A HN 0.488 nan 8.150 nan 0.000 0.458 112 G N -2.841 106.081 108.800 0.204 0.000 2.155 112 G HA2 0.295 4.287 3.960 0.054 0.000 0.130 112 G HA3 0.295 4.287 3.960 0.054 0.000 0.130 112 G C 0.173 175.210 174.900 0.228 0.000 1.027 112 G CA 0.016 45.234 45.100 0.196 0.000 0.705 112 G HN 1.288 nan 8.290 nan 0.000 0.496 113 A N 0.251 123.234 122.820 0.272 0.000 2.340 113 A HA 0.760 5.112 4.320 0.054 0.000 0.268 113 A C 1.351 179.010 177.584 0.124 0.000 1.100 113 A CA 0.192 52.322 52.037 0.156 0.000 0.803 113 A CB 0.720 19.813 19.000 0.156 0.000 1.043 113 A HN 0.093 nan 8.150 nan 0.000 0.488 114 K N 1.017 121.486 120.400 0.116 0.000 2.063 114 K HA 0.128 4.481 4.320 0.054 0.000 0.204 114 K C 0.155 176.834 176.600 0.131 0.000 1.039 114 K CA 1.241 57.619 56.287 0.152 0.000 0.957 114 K CB -0.186 32.505 32.500 0.319 0.000 0.764 114 K HN 0.648 nan 8.250 nan 0.000 0.447 115 K N 0.722 121.217 120.400 0.158 0.000 2.422 115 K HA 0.453 4.806 4.320 0.054 0.000 0.251 115 K C -1.321 175.319 176.600 0.067 0.000 0.933 115 K CA -0.582 55.785 56.287 0.133 0.000 0.798 115 K CB 3.046 35.676 32.500 0.217 0.000 1.238 115 K HN -0.252 nan 8.250 nan 0.000 0.428 116 V N 4.260 124.216 119.914 0.070 0.000 2.487 116 V HA 0.443 4.596 4.120 0.054 0.000 0.298 116 V C -0.569 175.549 176.094 0.039 0.000 1.028 116 V CA -0.738 61.590 62.300 0.048 0.000 0.860 116 V CB 1.496 33.393 31.823 0.122 0.000 0.991 116 V HN 0.620 nan 8.190 nan 0.000 0.427 117 I N 5.957 126.522 120.570 -0.009 0.000 2.355 117 I HA 0.454 4.657 4.170 0.054 0.000 0.288 117 I C -0.298 175.823 176.117 0.007 0.000 0.999 117 I CA -0.374 60.917 61.300 -0.015 0.000 1.163 117 I CB 1.603 39.559 38.000 -0.074 0.000 1.316 117 I HN 0.411 nan 8.210 nan 0.000 0.454 118 I N 5.520 126.121 120.570 0.052 0.000 2.371 118 I HA 0.099 4.301 4.170 0.054 0.000 0.290 118 I C 0.871 177.051 176.117 0.104 0.000 1.028 118 I CA -0.214 61.136 61.300 0.083 0.000 1.345 118 I CB 1.474 39.532 38.000 0.096 0.000 1.407 118 I HN 0.600 nan 8.210 nan 0.000 0.501 119 T N 3.193 117.824 114.554 0.129 0.000 3.591 119 T HA 0.686 5.068 4.350 0.054 0.000 0.232 119 T C -0.068 174.786 174.700 0.256 0.000 1.116 119 T CA -0.487 61.777 62.100 0.273 0.000 1.063 119 T CB -0.269 68.755 68.868 0.261 0.000 1.227 119 T HN 0.772 nan 8.240 nan 0.000 0.685 120 A N 1.372 124.311 122.820 0.198 0.000 2.452 120 A HA 0.691 5.043 4.320 0.054 0.000 0.294 120 A C -3.074 174.554 177.584 0.074 0.000 1.010 120 A CA -1.357 50.728 52.037 0.081 0.000 0.613 120 A CB 0.048 19.068 19.000 0.034 0.000 1.363 120 A HN 0.274 nan 8.150 nan 0.000 0.463 121 P HA 0.365 nan 4.420 nan 0.000 0.341 121 P C 0.063 177.377 177.300 0.023 0.000 1.407 121 P CA 0.399 63.514 63.100 0.025 0.000 0.837 121 P CB 0.383 32.087 31.700 0.007 0.000 2.024 122 K N -0.993 119.417 120.400 0.015 0.000 2.706 122 K HA 0.235 4.587 4.320 0.054 0.000 0.203 122 K C 0.129 176.734 176.600 0.008 0.000 1.102 122 K CA 0.145 56.437 56.287 0.009 0.000 1.058 122 K CB 0.017 32.523 32.500 0.009 0.000 0.779 122 K HN 0.328 nan 8.250 nan 0.000 0.483 123 S N -1.555 114.144 115.700 -0.003 0.000 2.560 123 S HA -0.044 4.458 4.470 0.054 0.000 0.281 123 S C 0.898 175.492 174.600 -0.011 0.000 1.075 123 S CA -0.126 58.069 58.200 -0.009 0.000 1.295 123 S CB -0.042 63.154 63.200 -0.007 0.000 1.156 123 S HN 0.369 nan 8.310 nan 0.000 0.627 124 D N 1.908 122.305 120.400 -0.004 0.000 2.355 124 D HA 0.131 4.804 4.640 0.054 0.000 0.218 124 D C 0.459 176.758 176.300 -0.001 0.000 1.004 124 D CA -0.024 53.975 54.000 -0.001 0.000 0.880 124 D CB -0.019 40.784 40.800 0.005 0.000 0.911 124 D HN 0.460 nan 8.370 nan 0.000 0.528 125 I N 1.658 122.223 120.570 -0.008 0.000 2.331 125 I HA 0.242 4.444 4.170 0.054 0.000 0.292 125 I C -2.305 173.773 176.117 -0.066 0.000 0.998 125 I CA -2.212 59.080 61.300 -0.012 0.000 1.267 125 I CB 1.445 39.448 38.000 0.004 0.000 1.386 125 I HN -0.356 nan 8.210 nan 0.000 0.476 126 P HA 0.151 nan 4.420 nan 0.000 0.276 126 P C -0.930 176.095 177.300 -0.459 0.000 1.230 126 P CA -0.181 62.728 63.100 -0.317 0.000 0.776 126 P CB 0.542 32.040 31.700 -0.338 0.000 0.888 127 T N 2.904 117.168 114.554 -0.483 0.000 2.772 127 T HA 0.443 4.825 4.350 0.054 0.000 0.288 127 T C -0.582 173.865 174.700 -0.421 0.000 0.994 127 T CA -0.291 61.613 62.100 -0.327 0.000 0.951 127 T CB 0.075 68.857 68.868 -0.144 0.000 0.933 127 T HN 0.139 nan 8.240 nan 0.000 0.447 128 Y N 1.028 121.343 120.300 0.024 0.000 2.528 128 Y HA 0.649 5.231 4.550 0.054 0.000 0.335 128 Y C 0.012 175.918 175.900 0.010 0.000 1.093 128 Y CA -1.568 56.543 58.100 0.018 0.000 1.134 128 Y CB 1.735 40.198 38.460 0.004 0.000 1.253 128 Y HN 0.336 nan 8.280 nan 0.000 0.478 129 V N 2.506 122.536 119.914 0.194 0.000 2.538 129 V HA 0.143 4.295 4.120 0.054 0.000 0.265 129 V C -0.784 175.355 176.094 0.076 0.000 0.977 129 V CA -1.090 61.272 62.300 0.103 0.000 0.852 129 V CB 0.747 32.611 31.823 0.069 0.000 1.058 129 V HN 0.630 nan 8.190 nan 0.000 0.462 130 V N 3.781 123.723 119.914 0.047 0.000 2.839 130 V HA 0.204 4.357 4.120 0.054 0.000 0.296 130 V C 1.707 177.820 176.094 0.032 0.000 1.239 130 V CA 2.109 64.421 62.300 0.020 0.000 1.349 130 V CB -0.437 31.378 31.823 -0.015 0.000 0.852 130 V HN 1.310 nan 8.190 nan 0.000 0.504 131 G N 2.636 111.455 108.800 0.033 0.000 2.345 131 G HA2 -0.238 3.755 3.960 0.054 0.000 0.218 131 G HA3 -0.238 3.755 3.960 0.054 0.000 0.218 131 G C 0.423 175.353 174.900 0.050 0.000 1.058 131 G CA 0.299 45.425 45.100 0.044 0.000 0.632 131 G HN 0.708 nan 8.290 nan 0.000 0.508 132 V N 1.828 121.773 119.914 0.053 0.000 2.523 132 V HA 0.216 4.368 4.120 0.054 0.000 0.226 132 V C 1.444 177.577 176.094 0.064 0.000 1.107 132 V CA 1.761 64.093 62.300 0.054 0.000 1.121 132 V CB -0.261 31.590 31.823 0.048 0.000 0.753 132 V HN 0.749 nan 8.190 nan 0.000 0.497 133 N N 0.517 119.273 118.700 0.094 0.000 2.660 133 N HA 0.094 4.867 4.740 0.054 0.000 0.316 133 N C 0.893 176.490 175.510 0.145 0.000 1.774 133 N CA -0.022 53.101 53.050 0.122 0.000 0.946 133 N CB 0.515 39.093 38.487 0.152 0.000 1.322 133 N HN 0.601 nan 8.380 nan 0.000 0.492 134 E N 1.182 121.418 120.200 0.061 0.000 2.158 134 E HA -0.230 4.152 4.350 0.054 0.000 0.191 134 E C 1.558 178.118 176.600 -0.066 0.000 0.982 134 E CA 0.771 57.154 56.400 -0.029 0.000 0.823 134 E CB -0.031 29.651 29.700 -0.031 0.000 0.766 134 E HN 0.267 nan 8.360 nan 0.000 0.468 135 K N 1.760 122.157 120.400 -0.006 0.000 2.074 135 K HA -0.187 4.165 4.320 0.054 0.000 0.209 135 K C 1.252 177.843 176.600 -0.016 0.000 1.048 135 K CA 1.997 58.279 56.287 -0.007 0.000 0.926 135 K CB -0.493 32.013 32.500 0.010 0.000 0.713 135 K HN 0.003 nan 8.250 nan 0.000 0.444 136 D N -0.980 119.441 120.400 0.035 0.000 2.421 136 D HA -0.176 4.496 4.640 0.054 0.000 0.223 136 D C -0.274 176.059 176.300 0.055 0.000 0.979 136 D CA 0.840 54.903 54.000 0.105 0.000 0.959 136 D CB -0.322 40.645 40.800 0.278 0.000 0.874 136 D HN 0.354 nan 8.370 nan 0.000 0.513 137 Y N -0.036 120.081 120.300 -0.305 0.000 2.328 137 Y HA 0.536 5.117 4.550 0.053 0.000 0.337 137 Y C 0.645 176.442 175.900 -0.171 0.000 1.008 137 Y CA -0.385 57.484 58.100 -0.385 0.000 1.129 137 Y CB 1.169 39.136 38.460 -0.822 0.000 1.185 137 Y HN -0.109 nan 8.280 nan 0.000 0.476 138 G N 2.494 110.683 108.800 -1.019 0.000 3.198 138 G HA2 0.175 4.168 3.960 0.054 0.000 0.166 138 G HA3 0.175 4.168 3.960 0.054 0.000 0.166 138 G C -0.230 174.173 174.900 -0.830 0.000 1.134 138 G CA 0.073 44.707 45.100 -0.777 0.000 0.941 138 G HN 0.482 nan 8.290 nan 0.000 0.639 139 D N -1.435 118.843 120.400 -0.205 0.000 2.771 139 D HA -0.184 4.489 4.640 0.054 0.000 0.183 139 D C 1.021 177.263 176.300 -0.097 0.000 1.231 139 D CA 1.723 55.638 54.000 -0.141 0.000 1.049 139 D CB -0.787 39.935 40.800 -0.131 0.000 1.045 139 D HN 0.255 nan 8.370 nan 0.000 0.419 140 V N 1.337 121.178 119.914 -0.122 0.000 2.338 140 V HA 0.526 4.678 4.120 0.054 0.000 0.255 140 V C 0.695 176.821 176.094 0.053 0.000 1.082 140 V CA 0.069 62.340 62.300 -0.047 0.000 0.951 140 V CB 0.228 32.006 31.823 -0.074 0.000 1.102 140 V HN 0.507 nan 8.190 nan 0.000 0.489 141 A N 5.096 127.950 122.820 0.058 0.000 2.410 141 A HA -0.167 4.185 4.320 0.054 0.000 0.677 141 A C 0.747 178.414 177.584 0.138 0.000 0.182 141 A CA 0.536 52.630 52.037 0.096 0.000 0.178 141 A CB -0.477 18.597 19.000 0.125 0.000 3.914 141 A HN 0.802 nan 8.150 nan 0.000 0.540 142 N N 0.363 119.123 118.700 0.099 0.000 2.279 142 N HA 0.342 5.115 4.740 0.054 0.000 0.226 142 N C -0.463 175.115 175.510 0.113 0.000 1.126 142 N CA 0.527 53.640 53.050 0.106 0.000 0.846 142 N CB 0.152 38.675 38.487 0.060 0.000 1.050 142 N HN 0.636 nan 8.380 nan 0.000 0.502 143 I N 1.921 122.563 120.570 0.120 0.000 2.529 143 I HA 0.357 4.559 4.170 0.054 0.000 0.284 143 I C -0.664 175.518 176.117 0.107 0.000 1.088 143 I CA -0.667 60.695 61.300 0.103 0.000 1.062 143 I CB 1.676 39.725 38.000 0.083 0.000 1.218 143 I HN -0.146 nan 8.210 nan 0.000 0.442 144 I N 2.135 122.766 120.570 0.101 0.000 3.002 144 I HA 0.725 4.927 4.170 0.054 0.000 0.310 144 I C -0.511 175.643 176.117 0.062 0.000 1.087 144 I CA -0.720 60.640 61.300 0.100 0.000 1.017 144 I CB 2.298 40.418 38.000 0.201 0.000 1.226 144 I HN 0.433 nan 8.210 nan 0.000 0.443 145 S N 2.127 117.847 115.700 0.033 0.000 2.519 145 S HA 0.320 4.823 4.470 0.054 0.000 0.309 145 S C -0.036 174.605 174.600 0.068 0.000 1.100 145 S CA -0.657 57.572 58.200 0.048 0.000 1.059 145 S CB 1.074 64.290 63.200 0.026 0.000 1.008 145 S HN 0.729 nan 8.310 nan 0.000 0.478 146 N N 3.628 122.389 118.700 0.103 0.000 2.416 146 N HA 0.267 5.039 4.740 0.054 0.000 0.215 146 N C 0.879 176.518 175.510 0.215 0.000 1.208 146 N CA 0.792 53.901 53.050 0.098 0.000 0.834 146 N CB -0.779 37.673 38.487 -0.059 0.000 1.072 146 N HN 0.994 nan 8.380 nan 0.000 0.472 147 A N -0.462 122.459 122.820 0.168 0.000 5.823 147 A HA -0.229 4.123 4.320 0.054 0.000 0.273 147 A C 0.284 177.981 177.584 0.187 0.000 2.094 147 A CA 0.822 52.947 52.037 0.147 0.000 0.713 147 A CB -1.920 17.148 19.000 0.113 0.000 1.132 147 A HN 0.488 nan 8.150 nan 0.000 0.363 148 S N -2.050 113.710 115.700 0.100 0.000 2.681 148 S HA 0.477 4.980 4.470 0.054 0.000 0.299 148 S C 1.425 176.007 174.600 -0.030 0.000 1.113 148 S CA 0.260 58.434 58.200 -0.044 0.000 1.013 148 S CB 1.085 64.252 63.200 -0.056 0.000 1.076 148 S HN 2.121 nan 8.310 nan 0.000 0.534 149 C N 1.471 120.649 119.300 -0.204 0.000 2.429 149 C HA 0.031 4.524 4.460 0.054 0.000 0.277 149 C C 2.454 177.549 174.990 0.174 0.000 1.262 149 C CA 1.335 60.379 59.018 0.044 0.000 1.733 149 C CB -2.182 25.603 27.740 0.074 0.000 2.010 149 C HN 0.878 nan 8.230 nan 0.000 0.483 150 T N 1.225 115.806 114.554 0.045 0.000 2.668 150 T HA -0.122 4.261 4.350 0.054 0.000 0.262 150 T C 1.909 176.497 174.700 -0.187 0.000 1.045 150 T CA 2.336 64.353 62.100 -0.138 0.000 1.152 150 T CB -0.872 67.925 68.868 -0.118 0.000 0.864 150 T HN 0.628 nan 8.240 nan 0.000 0.419 151 T N 1.809 116.305 114.554 -0.096 0.000 2.803 151 T HA -0.118 4.264 4.350 0.054 0.000 0.269 151 T C 1.861 176.526 174.700 -0.058 0.000 1.052 151 T CA 1.296 63.346 62.100 -0.082 0.000 1.136 151 T CB -0.479 68.366 68.868 -0.038 0.000 0.864 151 T HN 0.424 nan 8.240 nan 0.000 0.467 152 N N -0.683 118.028 118.700 0.019 0.000 2.515 152 N HA -0.019 4.754 4.740 0.054 0.000 0.185 152 N C 1.805 177.323 175.510 0.013 0.000 1.109 152 N CA 0.443 53.534 53.050 0.068 0.000 0.903 152 N CB -0.053 38.562 38.487 0.214 0.000 0.969 152 N HN 0.407 nan 8.380 nan 0.000 0.450 153 C N -1.070 118.161 119.300 -0.115 0.000 2.609 153 C HA 0.294 4.786 4.460 0.054 0.000 0.305 153 C C 2.066 176.964 174.990 -0.153 0.000 1.319 153 C CA -0.299 58.608 59.018 -0.185 0.000 1.793 153 C CB -0.966 26.343 27.740 -0.718 0.000 2.260 153 C HN 0.393 nan 8.230 nan 0.000 0.535 154 L N 2.346 123.405 121.223 -0.273 0.000 2.013 154 L HA 0.296 4.668 4.340 0.054 0.000 0.204 154 L C 2.827 179.371 176.870 -0.545 0.000 1.081 154 L CA 2.499 57.046 54.840 -0.488 0.000 0.751 154 L CB -1.440 40.401 42.059 -0.362 0.000 0.901 154 L HN 0.371 nan 8.230 nan 0.000 0.440 155 A N 0.310 122.955 122.820 -0.292 0.000 1.883 155 A HA -0.328 4.024 4.320 0.054 0.000 0.232 155 A C 0.068 177.548 177.584 -0.172 0.000 1.671 155 A CA 3.108 55.028 52.037 -0.194 0.000 0.748 155 A CB -2.531 16.417 19.000 -0.086 0.000 0.850 155 A HN 0.441 nan 8.150 nan 0.000 0.488 156 P HA -0.235 nan 4.420 nan 0.000 0.214 156 P C 1.491 178.832 177.300 0.068 0.000 1.164 156 P CA 2.133 65.245 63.100 0.020 0.000 0.942 156 P CB -0.364 31.383 31.700 0.079 0.000 0.791 157 F N -1.860 118.107 119.950 0.029 0.000 2.661 157 F HA 0.053 4.610 4.527 0.050 0.000 0.298 157 F C 1.437 177.334 175.800 0.162 0.000 1.137 157 F CA 0.414 58.471 58.000 0.096 0.000 1.454 157 F CB -1.524 37.381 39.000 -0.158 0.000 1.103 157 F HN -0.264 nan 8.300 nan 0.000 0.577 158 V N 0.944 120.580 119.914 -0.462 0.000 2.488 158 V HA -0.190 3.963 4.120 0.054 0.000 0.246 158 V C 2.610 178.669 176.094 -0.059 0.000 1.046 158 V CA 1.938 64.044 62.300 -0.324 0.000 1.053 158 V CB -0.689 30.906 31.823 -0.380 0.000 0.679 158 V HN 0.396 nan 8.190 nan 0.000 0.458 159 K N 0.526 120.908 120.400 -0.030 0.000 1.965 159 K HA -0.175 4.177 4.320 0.054 0.000 0.218 159 K C 2.073 178.715 176.600 0.069 0.000 1.048 159 K CA 2.121 58.420 56.287 0.021 0.000 0.960 159 K CB -0.469 32.049 32.500 0.031 0.000 0.732 159 K HN 0.222 nan 8.250 nan 0.000 0.444 160 V N 2.085 122.077 119.914 0.131 0.000 2.418 160 V HA -0.328 3.825 4.120 0.054 0.000 0.258 160 V C 2.372 178.509 176.094 0.072 0.000 1.088 160 V CA 1.912 64.291 62.300 0.132 0.000 1.091 160 V CB -0.597 31.376 31.823 0.250 0.000 0.669 160 V HN 0.359 nan 8.190 nan 0.000 0.461 161 L N -0.241 121.061 121.223 0.131 0.000 1.988 161 L HA -0.203 4.169 4.340 0.054 0.000 0.207 161 L C 2.436 179.321 176.870 0.024 0.000 1.071 161 L CA 2.405 57.289 54.840 0.073 0.000 0.744 161 L CB -0.637 41.519 42.059 0.162 0.000 0.893 161 L HN 0.394 nan 8.230 nan 0.000 0.433 162 D N -0.149 120.267 120.400 0.027 0.000 2.097 162 D HA -0.262 4.410 4.640 0.054 0.000 0.197 162 D C 2.065 178.368 176.300 0.005 0.000 0.984 162 D CA 1.066 55.072 54.000 0.010 0.000 0.826 162 D CB 0.090 40.892 40.800 0.003 0.000 0.973 162 D HN 0.202 nan 8.370 nan 0.000 0.460 163 E N -0.435 119.771 120.200 0.011 0.000 2.472 163 E HA -0.122 4.260 4.350 0.054 0.000 0.200 163 E C 0.175 176.775 176.600 0.001 0.000 1.046 163 E CA 0.680 57.086 56.400 0.010 0.000 0.871 163 E CB 0.158 29.870 29.700 0.020 0.000 0.806 163 E HN 0.368 nan 8.360 nan 0.000 0.533 164 E N -0.776 119.418 120.200 -0.010 0.000 3.293 164 E HA 0.138 4.520 4.350 0.054 0.000 0.174 164 E C -0.329 176.247 176.600 -0.039 0.000 0.958 164 E CA -0.034 56.351 56.400 -0.025 0.000 1.352 164 E CB 0.953 30.630 29.700 -0.038 0.000 1.066 164 E HN 0.067 nan 8.360 nan 0.000 0.448 165 L N -1.011 120.197 121.223 -0.026 0.000 4.483 165 L HA 0.193 4.565 4.340 0.054 0.000 0.473 165 L C 0.016 176.878 176.870 -0.013 0.000 0.848 165 L CA 1.135 55.959 54.840 -0.027 0.000 1.991 165 L CB 1.085 43.119 42.059 -0.041 0.000 2.326 165 L HN 0.193 nan 8.230 nan 0.000 0.589 166 G N 2.064 110.860 108.800 -0.007 0.000 3.273 166 G HA2 -0.224 3.769 3.960 0.054 0.000 0.325 166 G HA3 -0.224 3.769 3.960 0.054 0.000 0.325 166 G C -0.246 174.655 174.900 0.001 0.000 0.960 166 G CA 0.076 45.174 45.100 -0.002 0.000 0.808 166 G HN 0.239 nan 8.290 nan 0.000 0.387 167 I N 3.148 123.720 120.570 0.003 0.000 2.363 167 I HA 0.085 4.288 4.170 0.054 0.000 0.292 167 I C 1.921 178.039 176.117 0.002 0.000 1.075 167 I CA -0.771 60.532 61.300 0.006 0.000 1.333 167 I CB 1.038 39.041 38.000 0.006 0.000 1.415 167 I HN 0.305 nan 8.210 nan 0.000 0.502 168 V N 6.390 126.305 119.914 0.003 0.000 2.237 168 V HA -0.179 3.973 4.120 0.054 0.000 0.245 168 V C 0.430 176.524 176.094 -0.000 0.000 1.046 168 V CA 1.824 64.125 62.300 0.001 0.000 1.007 168 V CB -0.620 31.204 31.823 0.002 0.000 0.638 168 V HN 1.009 nan 8.190 nan 0.000 0.445 169 K N -2.421 117.980 120.400 0.002 0.000 2.894 169 K HA 0.561 4.913 4.320 0.054 0.000 0.293 169 K C -0.728 175.874 176.600 0.003 0.000 1.091 169 K CA 0.030 56.316 56.287 -0.001 0.000 0.865 169 K CB 0.507 33.005 32.500 -0.002 0.000 1.441 169 K HN 0.457 nan 8.250 nan 0.000 0.361 170 G N -0.237 108.564 108.800 0.001 0.000 2.523 170 G HA2 0.531 4.523 3.960 0.054 0.000 0.291 170 G HA3 0.531 4.523 3.960 0.054 0.000 0.291 170 G C -1.564 173.337 174.900 0.001 0.000 1.450 170 G CA -0.161 44.943 45.100 0.005 0.000 0.790 170 G HN 0.732 nan 8.290 nan 0.000 0.496 171 T N -1.186 113.371 114.554 0.004 0.000 2.910 171 T HA 0.806 5.189 4.350 0.054 0.000 0.279 171 T C -0.158 174.544 174.700 0.004 0.000 0.989 171 T CA 0.087 62.188 62.100 0.001 0.000 0.968 171 T CB 1.054 69.923 68.868 0.002 0.000 1.135 171 T HN 1.464 nan 8.240 nan 0.000 0.562 172 M N -0.082 119.518 119.600 -0.000 0.000 2.694 172 M HA 0.649 5.161 4.480 0.054 0.000 0.276 172 M C -1.417 174.882 176.300 -0.002 0.000 1.167 172 M CA -0.528 54.774 55.300 0.002 0.000 0.849 172 M CB 1.618 34.216 32.600 -0.003 0.000 1.705 172 M HN 0.416 nan 8.290 nan 0.000 0.504 173 T N 0.381 114.935 114.554 0.001 0.000 2.901 173 T HA 0.832 5.214 4.350 0.054 0.000 0.293 173 T C -1.419 173.288 174.700 0.011 0.000 1.084 173 T CA -0.674 61.429 62.100 0.004 0.000 1.008 173 T CB 2.047 70.918 68.868 0.005 0.000 1.170 173 T HN 0.858 nan 8.240 nan 0.000 0.509 174 T N 1.563 116.135 114.554 0.029 0.000 3.186 174 T HA 0.390 4.772 4.350 0.054 0.000 0.320 174 T C -0.776 173.988 174.700 0.107 0.000 0.955 174 T CA -0.440 61.701 62.100 0.068 0.000 1.030 174 T CB 0.437 69.350 68.868 0.075 0.000 1.013 174 T HN 0.531 nan 8.240 nan 0.000 0.454 175 T N 5.416 120.028 114.554 0.097 0.000 2.743 175 T HA 0.208 4.591 4.350 0.054 0.000 0.290 175 T C -0.371 174.436 174.700 0.179 0.000 0.908 175 T CA 0.148 62.312 62.100 0.108 0.000 1.092 175 T CB -0.439 68.469 68.868 0.067 0.000 0.882 175 T HN 0.590 nan 8.240 nan 0.000 0.531 176 H N 1.833 120.935 119.070 0.055 0.000 2.469 176 H HA 0.461 5.048 4.556 0.053 0.000 0.342 176 H C -0.033 175.303 175.328 0.013 0.000 1.115 176 H CA -0.477 55.592 56.048 0.036 0.000 1.204 176 H CB 1.003 30.800 29.762 0.058 0.000 1.492 176 H HN 0.441 nan 8.280 nan 0.000 0.499 177 S N 4.246 119.643 115.700 -0.506 0.000 2.552 177 S HA 0.024 4.526 4.470 0.054 0.000 0.289 177 S C -0.511 173.840 174.600 -0.415 0.000 1.304 177 S CA -0.221 57.701 58.200 -0.464 0.000 1.063 177 S CB -0.364 62.515 63.200 -0.534 0.000 0.848 177 S HN 0.546 nan 8.310 nan 0.000 0.499 178 Y N 1.276 121.489 120.300 -0.145 0.000 2.546 178 Y HA 0.438 5.021 4.550 0.055 0.000 0.351 178 Y C 0.658 176.512 175.900 -0.077 0.000 1.266 178 Y CA -0.798 57.255 58.100 -0.078 0.000 1.487 178 Y CB -0.405 38.026 38.460 -0.048 0.000 1.365 178 Y HN 0.587 nan 8.280 nan 0.000 0.642 179 T N -2.019 112.681 114.554 0.244 0.000 2.896 179 T HA 0.484 4.867 4.350 0.054 0.000 0.297 179 T C 1.037 175.835 174.700 0.163 0.000 1.108 179 T CA -0.588 61.613 62.100 0.168 0.000 1.004 179 T CB 1.275 70.225 68.868 0.136 0.000 1.159 179 T HN 0.974 nan 8.240 nan 0.000 0.499 180 G N 1.239 110.120 108.800 0.136 0.000 2.606 180 G HA2 -0.329 3.664 3.960 0.054 0.000 0.223 180 G HA3 -0.329 3.664 3.960 0.054 0.000 0.223 180 G C 1.127 176.094 174.900 0.111 0.000 1.106 180 G CA 1.391 46.561 45.100 0.116 0.000 0.745 180 G HN 1.013 nan 8.290 nan 0.000 0.597 181 D N -0.186 120.289 120.400 0.125 0.000 2.378 181 D HA -0.024 4.648 4.640 0.054 0.000 0.227 181 D C 1.024 177.320 176.300 -0.008 0.000 1.012 181 D CA 0.282 54.344 54.000 0.103 0.000 0.905 181 D CB -0.070 40.822 40.800 0.153 0.000 0.895 181 D HN 0.361 nan 8.370 nan 0.000 0.532 182 Q N 0.160 119.951 119.800 -0.014 0.000 2.214 182 Q HA 0.392 4.764 4.340 0.054 0.000 0.251 182 Q C -0.434 175.520 176.000 -0.076 0.000 0.936 182 Q CA -0.898 54.843 55.803 -0.103 0.000 0.894 182 Q CB 1.569 30.258 28.738 -0.083 0.000 1.252 182 Q HN -0.116 nan 8.270 nan 0.000 0.448 183 R N 0.802 121.235 120.500 -0.113 0.000 2.539 183 R HA 0.049 4.421 4.340 0.054 0.000 0.275 183 R C 0.680 176.918 176.300 -0.104 0.000 1.077 183 R CA -0.079 55.979 56.100 -0.070 0.000 1.097 183 R CB 0.365 30.628 30.300 -0.062 0.000 1.018 183 R HN 0.540 nan 8.270 nan 0.000 0.483 184 L N 2.395 123.568 121.223 -0.083 0.000 2.131 184 L HA 0.281 4.654 4.340 0.054 0.000 0.206 184 L C -0.194 176.614 176.870 -0.103 0.000 1.087 184 L CA 1.650 56.423 54.840 -0.112 0.000 0.767 184 L CB 0.079 42.093 42.059 -0.074 0.000 0.917 184 L HN 0.403 nan 8.230 nan 0.000 0.441 185 L N -0.457 120.724 121.223 -0.070 0.000 2.393 185 L HA 0.315 4.687 4.340 0.054 0.000 0.260 185 L C -0.848 175.993 176.870 -0.048 0.000 1.002 185 L CA -1.185 53.620 54.840 -0.059 0.000 0.818 185 L CB 1.690 43.723 42.059 -0.043 0.000 1.369 185 L HN -0.194 nan 8.230 nan 0.000 0.412 186 D N 2.530 122.903 120.400 -0.045 0.000 2.659 186 D HA 0.274 4.947 4.640 0.054 0.000 0.264 186 D C -0.099 176.188 176.300 -0.021 0.000 1.329 186 D CA 0.825 54.803 54.000 -0.037 0.000 0.963 186 D CB 0.352 41.133 40.800 -0.031 0.000 1.136 186 D HN 0.600 nan 8.370 nan 0.000 0.554 187 A N 1.941 124.753 122.820 -0.013 0.000 2.569 187 A HA 0.661 5.013 4.320 0.054 0.000 0.290 187 A C 0.386 177.985 177.584 0.026 0.000 1.136 187 A CA -0.774 51.266 52.037 0.004 0.000 0.710 187 A CB 1.249 20.253 19.000 0.005 0.000 1.303 187 A HN 0.317 nan 8.150 nan 0.000 0.413 191 R N 1.595 122.030 120.500 -0.109 0.000 2.276 191 R HA -0.092 4.281 4.340 0.054 0.000 0.243 191 R C -0.027 176.379 176.300 0.177 0.000 1.161 191 R CA 1.776 57.900 56.100 0.040 0.000 1.007 191 R CB 0.133 30.429 30.300 -0.008 0.000 0.867 191 R HN 0.209 nan 8.270 nan 0.000 0.472 192 D N 0.387 121.040 120.400 0.421 0.000 2.446 192 D HA 0.105 4.777 4.640 0.054 0.000 0.251 192 D C 0.113 176.423 176.300 0.017 0.000 1.137 192 D CA -0.685 53.406 54.000 0.151 0.000 0.890 192 D CB 1.091 41.940 40.800 0.082 0.000 1.071 192 D HN -0.019 nan 8.370 nan 0.000 0.528 193 L N 3.047 124.281 121.223 0.019 0.000 2.757 193 L HA -0.082 4.290 4.340 0.054 0.000 0.243 193 L C 2.254 179.089 176.870 -0.060 0.000 1.182 193 L CA 0.873 55.703 54.840 -0.016 0.000 0.851 193 L CB -0.584 41.475 42.059 -0.001 0.000 0.989 193 L HN 0.238 nan 8.230 nan 0.000 0.457 194 R N -0.688 119.753 120.500 -0.097 0.000 2.164 194 R HA 0.188 4.561 4.340 0.054 0.000 0.198 194 R C 2.119 178.313 176.300 -0.177 0.000 1.028 194 R CA 0.322 56.361 56.100 -0.102 0.000 1.083 194 R CB -0.079 30.177 30.300 -0.072 0.000 1.026 194 R HN 0.305 nan 8.270 nan 0.000 0.514 195 R N 1.026 121.336 120.500 -0.318 0.000 2.235 195 R HA 0.109 4.481 4.340 0.054 0.000 0.213 195 R C 1.833 177.837 176.300 -0.494 0.000 1.059 195 R CA 0.950 56.759 56.100 -0.485 0.000 0.997 195 R CB -0.115 29.664 30.300 -0.868 0.000 0.884 195 R HN 0.096 nan 8.270 nan 0.000 0.462 196 A N 1.135 123.730 122.820 -0.375 0.000 2.235 196 A HA 0.012 4.364 4.320 0.054 0.000 0.208 196 A C 0.329 177.845 177.584 -0.114 0.000 1.172 196 A CA 0.375 52.309 52.037 -0.171 0.000 0.786 196 A CB 0.029 19.003 19.000 -0.044 0.000 0.804 196 A HN -0.012 nan 8.150 nan 0.000 0.479 197 R N -0.451 119.972 120.500 -0.129 0.000 2.540 197 R HA 0.526 4.898 4.340 0.054 0.000 0.287 197 R C 0.158 176.395 176.300 -0.106 0.000 0.980 197 R CA -0.180 55.865 56.100 -0.093 0.000 0.966 197 R CB 0.325 30.580 30.300 -0.075 0.000 1.106 197 R HN 0.168 nan 8.270 nan 0.000 0.480 198 A N 2.138 124.902 122.820 -0.093 0.000 2.500 198 A HA 0.033 4.385 4.320 0.054 0.000 0.281 198 A C 1.568 179.061 177.584 -0.152 0.000 1.092 198 A CA 0.877 52.845 52.037 -0.115 0.000 0.909 198 A CB -0.613 18.332 19.000 -0.091 0.000 0.958 198 A HN 0.850 nan 8.150 nan 0.000 0.535 199 A N 3.004 125.696 122.820 -0.213 0.000 1.997 199 A HA 0.007 4.359 4.320 0.054 0.000 0.221 199 A C 2.237 179.603 177.584 -0.363 0.000 1.172 199 A CA 2.287 54.153 52.037 -0.284 0.000 0.645 199 A CB -0.462 18.297 19.000 -0.402 0.000 0.813 199 A HN 1.818 nan 8.150 nan 0.000 0.454 200 A N -0.953 121.637 122.820 -0.384 0.000 2.218 200 A HA 0.411 4.763 4.320 0.054 0.000 0.209 200 A C 1.328 178.857 177.584 -0.091 0.000 1.168 200 A CA 0.860 52.733 52.037 -0.273 0.000 0.804 200 A CB -0.357 18.488 19.000 -0.259 0.000 0.834 200 A HN 0.793 nan 8.150 nan 0.000 0.482 201 L N -2.724 118.451 121.223 -0.079 0.000 3.358 201 L HA 0.496 4.868 4.340 0.054 0.000 0.301 201 L C -0.701 176.154 176.870 -0.025 0.000 1.276 201 L CA -0.520 54.298 54.840 -0.037 0.000 1.028 201 L CB -0.235 41.800 42.059 -0.039 0.000 1.421 201 L HN 0.012 nan 8.230 nan 0.000 0.604 202 N N 0.834 119.521 118.700 -0.022 0.000 2.416 202 N HA 0.552 5.324 4.740 0.054 0.000 0.276 202 N C -1.251 174.264 175.510 0.009 0.000 1.261 202 N CA -0.555 52.488 53.050 -0.011 0.000 0.790 202 N CB 3.130 41.602 38.487 -0.027 0.000 1.554 202 N HN 0.001 nan 8.380 nan 0.000 0.481 203 I N 1.701 122.279 120.570 0.013 0.000 2.312 203 I HA 0.240 4.443 4.170 0.054 0.000 0.291 203 I C -0.324 175.802 176.117 0.015 0.000 1.031 203 I CA -0.626 60.690 61.300 0.026 0.000 1.293 203 I CB 1.137 39.152 38.000 0.025 0.000 1.403 203 I HN 0.027 nan 8.210 nan 0.000 0.484 204 V N 8.844 128.770 119.914 0.020 0.000 2.350 204 V HA 0.298 4.451 4.120 0.054 0.000 0.285 204 V C -2.349 173.752 176.094 0.011 0.000 1.014 204 V CA -1.851 60.451 62.300 0.003 0.000 0.831 204 V CB 1.482 33.294 31.823 -0.017 0.000 1.000 204 V HN 0.560 nan 8.190 nan 0.000 0.433 205 P HA 0.355 nan 4.420 nan 0.000 0.276 205 P C -0.393 176.907 177.300 -0.000 0.000 1.243 205 P CA 0.111 63.216 63.100 0.008 0.000 0.768 205 P CB 0.665 32.367 31.700 0.004 0.000 0.856 206 T N -0.880 113.678 114.554 0.007 0.000 3.105 206 T HA 0.486 4.868 4.350 0.054 0.000 0.321 206 T C -0.067 174.638 174.700 0.008 0.000 1.135 206 T CA -0.818 61.283 62.100 0.002 0.000 1.053 206 T CB 0.484 69.351 68.868 -0.002 0.000 1.133 206 T HN 0.272 nan 8.240 nan 0.000 0.463 207 S N 2.144 117.850 115.700 0.009 0.000 2.553 207 S HA 0.437 4.940 4.470 0.054 0.000 0.271 207 S C 0.296 174.900 174.600 0.006 0.000 1.362 207 S CA -0.167 58.038 58.200 0.009 0.000 1.010 207 S CB 0.439 63.647 63.200 0.014 0.000 0.865 207 S HN 1.396 nan 8.310 nan 0.000 0.543 208 T N -0.338 114.215 114.554 -0.002 0.000 3.291 208 T HA 0.532 4.914 4.350 0.054 0.000 0.344 208 T C 0.759 175.449 174.700 -0.017 0.000 1.293 208 T CA -0.120 61.972 62.100 -0.013 0.000 1.108 208 T CB 0.765 69.614 68.868 -0.032 0.000 1.231 208 T HN 0.877 nan 8.240 nan 0.000 0.474 209 G N 1.810 110.601 108.800 -0.016 0.000 2.551 209 G HA2 0.284 4.277 3.960 0.054 0.000 0.216 209 G HA3 0.284 4.277 3.960 0.054 0.000 0.216 209 G C 1.812 176.693 174.900 -0.031 0.000 1.137 209 G CA 0.834 45.923 45.100 -0.018 0.000 0.798 209 G HN 1.123 nan 8.290 nan 0.000 0.536 210 A N 1.245 124.041 122.820 -0.041 0.000 2.038 210 A HA -0.070 4.282 4.320 0.054 0.000 0.224 210 A C 2.690 180.236 177.584 -0.063 0.000 1.190 210 A CA 2.638 54.641 52.037 -0.057 0.000 0.668 210 A CB -0.684 18.270 19.000 -0.077 0.000 0.820 210 A HN 0.814 nan 8.150 nan 0.000 0.474 211 A N -0.664 122.123 122.820 -0.055 0.000 1.840 211 A HA -0.096 4.256 4.320 0.054 0.000 0.214 211 A C 2.112 179.665 177.584 -0.050 0.000 1.198 211 A CA 1.636 53.639 52.037 -0.057 0.000 0.608 211 A CB -0.456 18.519 19.000 -0.042 0.000 0.839 211 A HN 0.539 nan 8.150 nan 0.000 0.443 212 K N -0.177 120.201 120.400 -0.037 0.000 2.009 212 K HA -0.111 4.241 4.320 0.054 0.000 0.210 212 K C 2.197 178.776 176.600 -0.035 0.000 1.049 212 K CA 1.229 57.497 56.287 -0.031 0.000 0.929 212 K CB -0.482 32.004 32.500 -0.022 0.000 0.714 212 K HN 0.410 nan 8.250 nan 0.000 0.440 213 A N 1.474 124.273 122.820 -0.035 0.000 2.148 213 A HA -0.164 4.189 4.320 0.054 0.000 0.222 213 A C 2.304 179.864 177.584 -0.042 0.000 1.161 213 A CA 1.482 53.498 52.037 -0.035 0.000 0.662 213 A CB -0.897 18.085 19.000 -0.030 0.000 0.799 213 A HN 0.115 nan 8.150 nan 0.000 0.466 214 V N 0.881 120.763 119.914 -0.053 0.000 2.324 214 V HA -0.334 3.818 4.120 0.054 0.000 0.250 214 V C 2.996 179.062 176.094 -0.048 0.000 1.060 214 V CA 2.474 64.736 62.300 -0.064 0.000 1.042 214 V CB -1.203 30.568 31.823 -0.087 0.000 0.650 214 V HN 0.896 nan 8.190 nan 0.000 0.450 215 S N 0.423 116.099 115.700 -0.040 0.000 2.365 215 S HA -0.233 4.269 4.470 0.054 0.000 0.225 215 S C 1.984 176.567 174.600 -0.028 0.000 1.039 215 S CA 1.581 59.763 58.200 -0.031 0.000 1.033 215 S CB -0.776 62.408 63.200 -0.026 0.000 0.887 215 S HN 0.379 nan 8.310 nan 0.000 0.447 216 L N 1.628 122.831 121.223 -0.033 0.000 2.230 216 L HA -0.125 4.247 4.340 0.054 0.000 0.217 216 L C 2.612 179.459 176.870 -0.039 0.000 1.090 216 L CA 2.163 56.978 54.840 -0.042 0.000 0.771 216 L CB -1.503 40.525 42.059 -0.052 0.000 0.892 216 L HN 0.657 nan 8.230 nan 0.000 0.438 217 V N -5.825 114.074 119.914 -0.024 0.000 3.455 217 V HA 0.191 4.343 4.120 0.054 0.000 0.250 217 V C 0.808 176.905 176.094 0.006 0.000 1.230 217 V CA -0.098 62.202 62.300 0.001 0.000 1.105 217 V CB 0.649 32.480 31.823 0.014 0.000 0.850 217 V HN 0.087 nan 8.190 nan 0.000 0.461 218 L N 2.976 124.192 121.223 -0.010 0.000 2.502 218 L HA 0.545 4.917 4.340 0.054 0.000 0.247 218 L C -1.279 175.583 176.870 -0.013 0.000 1.180 218 L CA -1.951 52.883 54.840 -0.010 0.000 0.956 218 L CB 1.414 43.459 42.059 -0.023 0.000 1.282 218 L HN -0.002 nan 8.230 nan 0.000 0.470 219 P HA -0.289 nan 4.420 nan 0.000 0.216 219 P C 1.018 178.313 177.300 -0.008 0.000 1.157 219 P CA 1.511 64.607 63.100 -0.008 0.000 0.880 219 P CB 0.184 31.883 31.700 -0.002 0.000 0.791 220 Q N -0.347 119.450 119.800 -0.006 0.000 2.242 220 Q HA -0.175 4.197 4.340 0.054 0.000 0.211 220 Q C 1.932 177.926 176.000 -0.010 0.000 0.992 220 Q CA 1.459 57.258 55.803 -0.006 0.000 0.889 220 Q CB -1.454 27.282 28.738 -0.003 0.000 0.913 220 Q HN 0.312 nan 8.270 nan 0.000 0.422 221 L N 0.673 121.887 121.223 -0.015 0.000 2.509 221 L HA 0.162 4.534 4.340 0.054 0.000 0.222 221 L C 0.951 177.810 176.870 -0.019 0.000 1.123 221 L CA 0.150 54.979 54.840 -0.019 0.000 0.856 221 L CB -0.584 41.457 42.059 -0.029 0.000 0.985 221 L HN 0.075 nan 8.230 nan 0.000 0.456 222 K N 1.473 121.863 120.400 -0.017 0.000 2.392 222 K HA -0.028 4.325 4.320 0.054 0.000 0.259 222 K C 1.135 177.727 176.600 -0.014 0.000 1.141 222 K CA 0.974 57.251 56.287 -0.016 0.000 1.208 222 K CB -0.440 32.052 32.500 -0.013 0.000 0.786 222 K HN 0.425 nan 8.250 nan 0.000 0.498 223 G N 3.476 112.266 108.800 -0.016 0.000 2.176 223 G HA2 -0.293 3.700 3.960 0.054 0.000 0.252 223 G HA3 -0.293 3.700 3.960 0.054 0.000 0.252 223 G C 0.418 175.310 174.900 -0.013 0.000 1.024 223 G CA 0.718 45.810 45.100 -0.013 0.000 0.755 223 G HN 0.749 nan 8.290 nan 0.000 0.507 224 K N -1.300 119.090 120.400 -0.015 0.000 2.436 224 K HA 0.373 4.725 4.320 0.054 0.000 0.198 224 K C 1.400 177.991 176.600 -0.016 0.000 1.174 224 K CA -0.002 56.276 56.287 -0.014 0.000 0.951 224 K CB 0.480 32.972 32.500 -0.013 0.000 1.040 224 K HN 0.393 nan 8.250 nan 0.000 0.536 225 L N 0.858 122.067 121.223 -0.023 0.000 2.569 225 L HA 0.358 4.731 4.340 0.054 0.000 0.247 225 L C 0.166 177.022 176.870 -0.024 0.000 1.135 225 L CA -0.870 53.953 54.840 -0.027 0.000 0.812 225 L CB 0.501 42.533 42.059 -0.045 0.000 1.431 225 L HN 0.205 nan 8.230 nan 0.000 0.499 226 N N -1.429 117.256 118.700 -0.025 0.000 5.090 226 N HA 0.288 5.061 4.740 0.054 0.000 0.201 226 N C -1.365 174.135 175.510 -0.017 0.000 1.159 226 N CA 0.396 53.434 53.050 -0.020 0.000 0.796 226 N CB 0.996 39.475 38.487 -0.014 0.000 1.567 226 N HN 0.869 nan 8.380 nan 0.000 0.504 227 G N -0.065 108.726 108.800 -0.015 0.000 2.315 227 G HA2 0.405 4.398 3.960 0.054 0.000 0.294 227 G HA3 0.405 4.398 3.960 0.054 0.000 0.294 227 G C -1.012 173.883 174.900 -0.009 0.000 1.300 227 G CA -0.116 44.978 45.100 -0.011 0.000 0.843 227 G HN 0.795 nan 8.290 nan 0.000 0.527 228 I N -2.210 118.358 120.570 -0.004 0.000 3.709 228 I HA 1.005 5.207 4.170 0.054 0.000 0.274 228 I C 0.092 176.210 176.117 0.003 0.000 1.240 228 I CA -1.201 60.099 61.300 0.000 0.000 1.076 228 I CB 1.104 39.106 38.000 0.005 0.000 1.389 228 I HN 1.849 nan 8.210 nan 0.000 0.529 229 A N 1.198 124.026 122.820 0.012 0.000 2.574 229 A HA 0.759 5.111 4.320 0.054 0.000 0.297 229 A C -1.571 176.040 177.584 0.045 0.000 1.062 229 A CA -0.561 51.492 52.037 0.028 0.000 0.686 229 A CB 1.485 20.492 19.000 0.012 0.000 1.285 229 A HN 0.672 nan 8.150 nan 0.000 0.403 230 L N 2.771 124.037 121.223 0.071 0.000 2.372 230 L HA 0.495 4.867 4.340 0.054 0.000 0.274 230 L C -0.349 176.582 176.870 0.103 0.000 0.988 230 L CA -0.973 53.908 54.840 0.070 0.000 0.833 230 L CB 1.680 43.772 42.059 0.054 0.000 1.236 230 L HN 0.646 nan 8.230 nan 0.000 0.410 231 R N 3.094 123.650 120.500 0.093 0.000 2.298 231 R HA 0.480 4.852 4.340 0.054 0.000 0.310 231 R C -0.514 175.845 176.300 0.098 0.000 1.068 231 R CA -0.398 55.769 56.100 0.112 0.000 0.957 231 R CB 1.330 31.692 30.300 0.103 0.000 1.003 231 R HN 0.463 nan 8.270 nan 0.000 0.454 232 V N 0.467 120.446 119.914 0.108 0.000 2.735 232 V HA 0.472 4.624 4.120 0.054 0.000 0.310 232 V C -2.423 173.770 176.094 0.165 0.000 1.061 232 V CA -2.957 59.406 62.300 0.106 0.000 0.913 232 V CB 2.295 34.165 31.823 0.078 0.000 1.005 232 V HN 0.428 nan 8.190 nan 0.000 0.428 233 P HA 0.042 nan 4.420 nan 0.000 0.165 233 P C -0.094 177.322 177.300 0.193 0.000 1.190 233 P CA 1.192 64.463 63.100 0.285 0.000 1.111 233 P CB -0.650 31.136 31.700 0.143 0.000 1.648 234 T N 1.484 116.053 114.554 0.025 0.000 3.187 234 T HA 0.277 4.660 4.350 0.054 0.000 0.328 234 T C -1.948 172.408 174.700 -0.572 0.000 0.951 234 T CA -2.137 59.857 62.100 -0.177 0.000 1.049 234 T CB 0.965 69.781 68.868 -0.087 0.000 1.015 234 T HN -0.031 nan 8.240 nan 0.000 0.461 235 P HA -0.097 nan 4.420 nan 0.000 0.221 235 P C 0.221 177.237 177.300 -0.473 0.000 1.141 235 P CA 1.055 63.694 63.100 -0.769 0.000 0.794 235 P CB 0.156 31.660 31.700 -0.328 0.000 0.764 236 N N -2.402 116.092 118.700 -0.343 0.000 3.452 236 N HA 0.254 5.027 4.740 0.054 0.000 0.231 236 N C -1.960 173.443 175.510 -0.179 0.000 1.264 236 N CA -0.292 52.612 53.050 -0.244 0.000 0.928 236 N CB 0.879 39.276 38.487 -0.151 0.000 1.547 236 N HN -0.255 nan 8.380 nan 0.000 0.509 237 V N 0.416 120.230 119.914 -0.167 0.000 3.301 237 V HA -0.079 4.073 4.120 0.054 0.000 0.474 237 V C -0.625 175.409 176.094 -0.101 0.000 0.682 237 V CA 0.493 62.731 62.300 -0.103 0.000 2.015 237 V CB -1.548 30.271 31.823 -0.006 0.000 2.470 237 V HN 0.805 nan 8.190 nan 0.000 0.499 238 S N 2.568 118.127 115.700 -0.234 0.000 2.740 238 S HA 0.925 5.428 4.470 0.054 0.000 0.300 238 S C -0.502 174.185 174.600 0.145 0.000 1.147 238 S CA -0.294 57.855 58.200 -0.085 0.000 0.871 238 S CB 2.615 65.753 63.200 -0.103 0.000 1.173 238 S HN 1.595 nan 8.310 nan 0.000 0.510 239 V N 1.737 121.763 119.914 0.187 0.000 2.841 239 V HA 0.782 4.934 4.120 0.054 0.000 0.310 239 V C -1.233 174.891 176.094 0.049 0.000 1.090 239 V CA -0.679 61.586 62.300 -0.060 0.000 0.930 239 V CB 1.797 33.169 31.823 -0.751 0.000 1.014 239 V HN 0.844 nan 8.190 nan 0.000 0.425 240 V N 2.560 122.454 119.914 -0.034 0.000 2.547 240 V HA 0.741 4.894 4.120 0.054 0.000 0.299 240 V C -0.542 175.497 176.094 -0.092 0.000 1.040 240 V CA -0.408 61.876 62.300 -0.028 0.000 0.913 240 V CB 1.678 33.491 31.823 -0.016 0.000 0.992 240 V HN 0.949 nan 8.190 nan 0.000 0.449 241 D N 3.409 123.783 120.400 -0.043 0.000 2.434 241 D HA 0.400 5.073 4.640 0.054 0.000 0.275 241 D C -0.759 175.545 176.300 0.007 0.000 1.172 241 D CA -0.344 53.629 54.000 -0.045 0.000 0.916 241 D CB 1.045 41.817 40.800 -0.046 0.000 1.041 241 D HN 0.660 nan 8.370 nan 0.000 0.501 242 L N 3.712 124.969 121.223 0.057 0.000 2.331 242 L HA 0.465 4.838 4.340 0.054 0.000 0.278 242 L C -0.864 176.048 176.870 0.071 0.000 1.106 242 L CA -0.181 54.717 54.840 0.098 0.000 0.824 242 L CB 1.431 43.634 42.059 0.239 0.000 1.142 242 L HN 0.224 nan 8.230 nan 0.000 0.443 243 V N 6.412 126.356 119.914 0.050 0.000 2.383 243 V HA 0.266 4.419 4.120 0.054 0.000 0.261 243 V C -0.450 175.665 176.094 0.035 0.000 0.987 243 V CA -0.624 61.699 62.300 0.038 0.000 0.853 243 V CB 1.011 32.846 31.823 0.021 0.000 1.095 243 V HN 0.590 nan 8.190 nan 0.000 0.461 244 V N 1.124 121.066 119.914 0.047 0.000 2.370 244 V HA 0.644 4.796 4.120 0.054 0.000 0.283 244 V C 0.041 176.153 176.094 0.030 0.000 1.023 244 V CA -0.838 61.483 62.300 0.035 0.000 0.857 244 V CB 1.581 33.427 31.823 0.038 0.000 0.985 244 V HN 0.797 nan 8.190 nan 0.000 0.443 245 N N 4.260 122.972 118.700 0.019 0.000 2.401 245 N HA 0.338 5.110 4.740 0.054 0.000 0.255 245 N C -0.507 175.011 175.510 0.013 0.000 1.110 245 N CA -0.420 52.639 53.050 0.015 0.000 0.949 245 N CB 0.984 39.477 38.487 0.010 0.000 1.110 245 N HN 0.776 nan 8.380 nan 0.000 0.490 246 I N 0.566 121.144 120.570 0.013 0.000 3.292 246 I HA -0.092 4.111 4.170 0.054 0.000 0.279 246 I C 1.251 177.370 176.117 0.003 0.000 1.268 246 I CA 0.479 61.784 61.300 0.008 0.000 1.342 246 I CB 0.503 38.505 38.000 0.004 0.000 1.366 246 I HN 0.780 nan 8.210 nan 0.000 0.615 247 E N 3.995 124.195 120.200 0.001 0.000 2.419 247 E HA 0.029 4.411 4.350 0.054 0.000 0.190 247 E C 1.404 178.002 176.600 -0.003 0.000 1.040 247 E CA -0.058 56.342 56.400 -0.001 0.000 0.900 247 E CB 0.293 29.992 29.700 -0.001 0.000 1.054 247 E HN 0.629 nan 8.360 nan 0.000 0.462 248 V N 0.608 120.518 119.914 -0.008 0.000 2.250 248 V HA -0.150 4.002 4.120 0.054 0.000 0.240 248 V C 1.088 177.179 176.094 -0.005 0.000 1.025 248 V CA 2.417 64.713 62.300 -0.007 0.000 0.999 248 V CB -0.157 31.661 31.823 -0.008 0.000 0.646 248 V HN 0.450 nan 8.190 nan 0.000 0.470 249 G N -0.186 108.610 108.800 -0.007 0.000 4.152 249 G HA2 0.312 4.305 3.960 0.054 0.000 0.232 249 G HA3 0.312 4.305 3.960 0.054 0.000 0.232 249 G C -0.475 174.420 174.900 -0.007 0.000 3.663 249 G CA 0.004 45.101 45.100 -0.005 0.000 0.661 249 G HN 1.366 nan 8.290 nan 0.000 0.251 250 V N -1.239 118.667 119.914 -0.012 0.000 3.484 250 V HA 0.651 4.803 4.120 0.054 0.000 0.304 250 V C 0.817 176.904 176.094 -0.012 0.000 1.116 250 V CA 0.547 62.837 62.300 -0.016 0.000 1.187 250 V CB 0.247 32.054 31.823 -0.027 0.000 1.062 250 V HN 0.336 nan 8.190 nan 0.000 0.489 251 T N 0.983 115.530 114.554 -0.013 0.000 2.884 251 T HA 0.673 5.056 4.350 0.054 0.000 0.277 251 T C 1.221 175.917 174.700 -0.007 0.000 0.976 251 T CA 0.047 62.142 62.100 -0.007 0.000 0.956 251 T CB 1.408 70.274 68.868 -0.004 0.000 1.113 251 T HN 1.193 nan 8.240 nan 0.000 0.554 252 A N 0.928 123.749 122.820 0.001 0.000 1.848 252 A HA -0.093 4.260 4.320 0.054 0.000 0.211 252 A C 1.994 179.583 177.584 0.007 0.000 1.225 252 A CA 1.036 53.078 52.037 0.008 0.000 0.637 252 A CB -1.017 17.992 19.000 0.014 0.000 0.867 252 A HN 0.837 nan 8.150 nan 0.000 0.463 253 E N 0.738 120.945 120.200 0.012 0.000 2.413 253 E HA -0.239 4.144 4.350 0.054 0.000 0.206 253 E C 1.378 177.978 176.600 0.001 0.000 1.047 253 E CA 1.463 57.872 56.400 0.015 0.000 0.859 253 E CB -0.436 29.273 29.700 0.015 0.000 0.771 253 E HN 0.845 nan 8.360 nan 0.000 0.527 254 D N -0.393 119.998 120.400 -0.016 0.000 2.216 254 D HA -0.063 4.610 4.640 0.054 0.000 0.208 254 D C 2.087 178.339 176.300 -0.080 0.000 0.960 254 D CA 0.268 54.246 54.000 -0.036 0.000 0.861 254 D CB -0.595 40.185 40.800 -0.033 0.000 0.985 254 D HN 0.038 nan 8.370 nan 0.000 0.493 255 V N 2.015 121.873 119.914 -0.093 0.000 2.250 255 V HA -0.353 3.799 4.120 0.054 0.000 0.250 255 V C 2.124 178.035 176.094 -0.305 0.000 1.060 255 V CA 2.301 64.482 62.300 -0.197 0.000 1.030 255 V CB -1.018 30.737 31.823 -0.112 0.000 0.643 255 V HN 0.092 nan 8.190 nan 0.000 0.445 256 N N 0.791 119.452 118.700 -0.066 0.000 2.011 256 N HA -0.208 4.564 4.740 0.054 0.000 0.199 256 N C 1.685 177.219 175.510 0.039 0.000 1.047 256 N CA 1.854 54.973 53.050 0.116 0.000 0.863 256 N CB -0.745 37.815 38.487 0.122 0.000 1.056 256 N HN 0.439 nan 8.380 nan 0.000 0.427 257 N N 0.433 119.132 118.700 -0.001 0.000 2.144 257 N HA -0.223 4.550 4.740 0.054 0.000 0.195 257 N C 1.489 176.984 175.510 -0.026 0.000 1.006 257 N CA 1.388 54.439 53.050 0.001 0.000 0.880 257 N CB -0.345 38.135 38.487 -0.012 0.000 1.018 257 N HN 0.347 nan 8.380 nan 0.000 0.443 258 A N 0.772 123.509 122.820 -0.138 0.000 1.865 258 A HA -0.135 4.217 4.320 0.054 0.000 0.217 258 A C 1.967 179.510 177.584 -0.067 0.000 1.191 258 A CA 1.165 53.100 52.037 -0.169 0.000 0.623 258 A CB -0.837 17.959 19.000 -0.340 0.000 0.826 258 A HN 0.149 nan 8.150 nan 0.000 0.444 259 F N -0.080 119.891 119.950 0.035 0.000 2.010 259 F HA -0.161 4.393 4.527 0.045 0.000 0.296 259 F C 2.503 178.328 175.800 0.040 0.000 1.146 259 F CA 1.678 59.703 58.000 0.042 0.000 1.181 259 F CB -1.129 37.880 39.000 0.015 0.000 0.965 259 F HN 0.109 nan 8.300 nan 0.000 0.480 260 R N 0.209 120.855 120.500 0.244 0.000 2.165 260 R HA -0.279 4.093 4.340 0.054 0.000 0.254 260 R C 2.167 178.533 176.300 0.111 0.000 1.153 260 R CA 2.187 58.372 56.100 0.141 0.000 0.971 260 R CB -0.551 29.808 30.300 0.099 0.000 0.878 260 R HN 0.306 nan 8.270 nan 0.000 0.449 261 K N 0.229 120.683 120.400 0.090 0.000 1.991 261 K HA -0.053 4.299 4.320 0.054 0.000 0.207 261 K C 2.005 178.656 176.600 0.085 0.000 1.045 261 K CA 1.327 57.654 56.287 0.067 0.000 0.937 261 K CB -0.123 32.400 32.500 0.037 0.000 0.720 261 K HN 0.191 nan 8.250 nan 0.000 0.438 262 A N 0.438 123.319 122.820 0.103 0.000 2.216 262 A HA 0.018 4.371 4.320 0.054 0.000 0.214 262 A C 1.993 179.664 177.584 0.144 0.000 1.160 262 A CA 1.465 53.572 52.037 0.117 0.000 0.725 262 A CB -0.501 18.581 19.000 0.135 0.000 0.784 262 A HN 0.480 nan 8.150 nan 0.000 0.472 263 A N -0.201 122.714 122.820 0.158 0.000 1.855 263 A HA 0.366 4.718 4.320 0.054 0.000 0.213 263 A C 2.230 179.906 177.584 0.154 0.000 1.195 263 A CA 1.337 53.475 52.037 0.168 0.000 0.610 263 A CB -0.752 18.345 19.000 0.161 0.000 0.837 263 A HN 1.010 nan 8.150 nan 0.000 0.444 264 A N -0.899 121.995 122.820 0.124 0.000 2.251 264 A HA 0.470 4.822 4.320 0.054 0.000 0.209 264 A C 1.584 179.220 177.584 0.087 0.000 1.187 264 A CA 1.093 53.196 52.037 0.109 0.000 0.823 264 A CB -0.614 18.441 19.000 0.090 0.000 0.846 264 A HN 0.616 nan 8.150 nan 0.000 0.486 265 G N 0.029 108.881 108.800 0.086 0.000 2.601 265 G HA2 0.318 4.311 3.960 0.054 0.000 0.214 265 G HA3 0.318 4.311 3.960 0.054 0.000 0.214 265 G C -1.023 173.916 174.900 0.066 0.000 2.067 265 G CA 0.256 45.397 45.100 0.068 0.000 0.774 265 G HN 0.253 nan 8.290 nan 0.000 0.729 266 P HA 0.172 nan 4.420 nan 0.000 0.222 266 P C 1.113 178.455 177.300 0.070 0.000 1.153 266 P CA 0.679 63.815 63.100 0.061 0.000 0.798 266 P CB 0.150 31.885 31.700 0.059 0.000 0.796 267 L N -0.682 120.598 121.223 0.094 0.000 2.928 267 L HA 0.210 4.582 4.340 0.054 0.000 0.246 267 L C 0.836 177.782 176.870 0.126 0.000 1.239 267 L CA -0.357 54.550 54.840 0.110 0.000 1.035 267 L CB -0.272 41.872 42.059 0.142 0.000 1.360 267 L HN -0.100 nan 8.230 nan 0.000 0.529 268 K N 1.657 122.118 120.400 0.101 0.000 2.165 268 K HA 0.234 4.587 4.320 0.054 0.000 0.270 268 K C 0.932 177.553 176.600 0.036 0.000 1.091 268 K CA 0.857 57.206 56.287 0.103 0.000 1.019 268 K CB -0.098 32.449 32.500 0.077 0.000 1.101 268 K HN 0.369 nan 8.250 nan 0.000 0.397 269 G N 1.785 110.588 108.800 0.005 0.000 2.421 269 G HA2 -0.201 3.791 3.960 0.054 0.000 0.188 269 G HA3 -0.201 3.791 3.960 0.054 0.000 0.188 269 G C 0.405 175.217 174.900 -0.146 0.000 1.001 269 G CA 0.019 45.002 45.100 -0.195 0.000 0.693 269 G HN 0.415 nan 8.290 nan 0.000 0.479 270 V N 0.077 120.028 119.914 0.062 0.000 2.840 270 V HA 0.544 4.697 4.120 0.054 0.000 0.234 270 V C 1.162 177.429 176.094 0.288 0.000 1.159 270 V CA 1.209 63.589 62.300 0.133 0.000 1.194 270 V CB 0.068 31.952 31.823 0.103 0.000 0.971 270 V HN 0.300 nan 8.190 nan 0.000 0.494 271 L N 0.792 122.185 121.223 0.285 0.000 2.400 271 L HA 0.704 5.077 4.340 0.054 0.000 0.264 271 L C -0.836 176.218 176.870 0.306 0.000 1.061 271 L CA 0.253 55.248 54.840 0.259 0.000 0.799 271 L CB 1.537 43.709 42.059 0.187 0.000 1.240 271 L HN 0.523 nan 8.230 nan 0.000 0.461 272 D N 0.101 120.541 120.400 0.068 0.000 2.766 272 D HA 0.399 5.072 4.640 0.054 0.000 0.244 272 D C -2.099 174.108 176.300 -0.156 0.000 1.198 272 D CA -0.349 53.584 54.000 -0.112 0.000 0.739 272 D CB 1.221 41.596 40.800 -0.707 0.000 1.379 272 D HN 0.314 nan 8.370 nan 0.000 0.437 273 V N 1.824 121.673 119.914 -0.107 0.000 2.483 273 V HA 0.452 4.604 4.120 0.054 0.000 0.297 273 V C -0.360 175.708 176.094 -0.043 0.000 1.027 273 V CA -0.914 61.344 62.300 -0.070 0.000 0.855 273 V CB 1.489 33.315 31.823 0.005 0.000 0.995 273 V HN 0.830 nan 8.190 nan 0.000 0.424 274 C N 4.670 123.967 119.300 -0.004 0.000 2.251 274 C HA 0.412 4.904 4.460 0.054 0.000 0.323 274 C C 1.345 176.374 174.990 0.065 0.000 1.241 274 C CA -0.410 58.633 59.018 0.042 0.000 1.601 274 C CB -0.343 27.477 27.740 0.132 0.000 2.251 274 C HN 0.965 nan 8.230 nan 0.000 0.488 275 D N 3.391 123.815 120.400 0.040 0.000 2.249 275 D HA 0.042 4.714 4.640 0.054 0.000 0.205 275 D C 0.558 176.882 176.300 0.041 0.000 0.962 275 D CA 0.960 54.985 54.000 0.041 0.000 0.860 275 D CB 0.245 41.062 40.800 0.029 0.000 0.955 275 D HN 0.633 nan 8.370 nan 0.000 0.505 276 I N 4.243 124.829 120.570 0.027 0.000 2.452 276 I HA 0.059 4.261 4.170 0.054 0.000 0.287 276 I C -1.992 174.136 176.117 0.019 0.000 1.079 276 I CA -1.611 59.694 61.300 0.009 0.000 1.387 276 I CB 0.608 38.595 38.000 -0.022 0.000 1.404 276 I HN -0.272 nan 8.210 nan 0.000 0.522 277 P HA 0.155 nan 4.420 nan 0.000 0.263 277 P C -0.754 176.538 177.300 -0.013 0.000 1.247 277 P CA 0.429 63.553 63.100 0.040 0.000 0.876 277 P CB 0.537 32.259 31.700 0.036 0.000 0.928 278 L N 3.548 124.750 121.223 -0.034 0.000 2.305 278 L HA 0.726 5.099 4.340 0.054 0.000 0.261 278 L C 0.498 177.272 176.870 -0.160 0.000 1.100 278 L CA -1.269 53.461 54.840 -0.183 0.000 1.073 278 L CB 1.201 43.004 42.059 -0.426 0.000 1.656 278 L HN 0.129 nan 8.230 nan 0.000 0.536 279 V N -3.794 115.921 119.914 -0.330 0.000 3.159 279 V HA 0.395 4.548 4.120 0.054 0.000 0.308 279 V C 0.698 176.474 176.094 -0.530 0.000 1.190 279 V CA -0.169 61.957 62.300 -0.289 0.000 1.037 279 V CB 1.123 32.863 31.823 -0.138 0.000 1.060 279 V HN 0.856 nan 8.190 nan 0.000 0.437 280 S N 1.136 116.519 115.700 -0.528 0.000 2.427 280 S HA -0.298 4.205 4.470 0.054 0.000 0.261 280 S C 1.657 176.092 174.600 -0.275 0.000 1.091 280 S CA 2.152 60.100 58.200 -0.420 0.000 1.251 280 S CB -1.274 61.864 63.200 -0.103 0.000 1.160 280 S HN 1.174 nan 8.310 nan 0.000 0.436 281 V N 3.163 122.941 119.914 -0.227 0.000 2.736 281 V HA -0.203 3.949 4.120 0.054 0.000 0.262 281 V C 1.851 177.775 176.094 -0.283 0.000 1.114 281 V CA 2.216 64.394 62.300 -0.204 0.000 1.133 281 V CB -0.949 30.776 31.823 -0.162 0.000 0.703 281 V HN 0.518 nan 8.190 nan 0.000 0.495 282 D N -1.106 119.004 120.400 -0.484 0.000 2.349 282 D HA 0.017 4.689 4.640 0.054 0.000 0.224 282 D C 1.218 177.079 176.300 -0.731 0.000 1.029 282 D CA 0.628 54.253 54.000 -0.625 0.000 0.879 282 D CB 0.146 40.470 40.800 -0.794 0.000 0.906 282 D HN 0.522 nan 8.370 nan 0.000 0.528 283 F N 0.638 120.438 119.950 -0.249 0.000 2.653 283 F HA 0.178 4.735 4.527 0.050 0.000 0.304 283 F C 1.075 176.822 175.800 -0.088 0.000 1.092 283 F CA -0.499 57.405 58.000 -0.159 0.000 1.279 283 F CB 0.209 39.100 39.000 -0.182 0.000 1.044 283 F HN -0.396 nan 8.300 nan 0.000 0.564 284 R N -0.352 120.138 120.500 -0.017 0.000 2.697 284 R HA -0.041 4.332 4.340 0.054 0.000 0.265 284 R C 0.774 177.017 176.300 -0.095 0.000 1.009 284 R CA 0.272 56.339 56.100 -0.056 0.000 1.099 284 R CB -0.272 29.956 30.300 -0.119 0.000 0.965 284 R HN 0.297 nan 8.270 nan 0.000 0.428 285 C N 1.426 120.604 119.300 -0.203 0.000 4.028 285 C HA -0.150 4.343 4.460 0.054 0.000 0.300 285 C C 0.901 175.829 174.990 -0.102 0.000 1.399 285 C CA 0.947 59.638 59.018 -0.546 0.000 2.051 285 C CB -2.370 24.950 27.740 -0.701 0.000 1.318 285 C HN 0.717 nan 8.230 nan 0.000 0.696 286 S N -0.438 115.407 115.700 0.242 0.000 2.422 286 S HA 0.386 4.889 4.470 0.054 0.000 0.298 286 S C 0.751 175.662 174.600 0.519 0.000 1.118 286 S CA -0.438 58.001 58.200 0.399 0.000 1.083 286 S CB 0.628 64.083 63.200 0.425 0.000 0.971 286 S HN 0.427 nan 8.310 nan 0.000 0.478 287 D N 3.358 124.016 120.400 0.429 0.000 2.350 287 D HA 0.088 4.760 4.640 0.054 0.000 0.216 287 D C -0.288 176.045 176.300 0.054 0.000 0.968 287 D CA 0.784 54.910 54.000 0.209 0.000 0.894 287 D CB -0.072 40.739 40.800 0.017 0.000 0.909 287 D HN 0.522 nan 8.370 nan 0.000 0.520 288 F N 0.303 120.360 119.950 0.178 0.000 2.427 288 F HA 0.169 4.714 4.527 0.030 0.000 0.352 288 F C 1.743 177.636 175.800 0.154 0.000 1.100 288 F CA -0.449 57.636 58.000 0.141 0.000 1.191 288 F CB 1.205 40.283 39.000 0.129 0.000 1.128 288 F HN -0.273 nan 8.300 nan 0.000 0.533 289 S N 0.672 116.535 115.700 0.271 0.000 2.507 289 S HA -0.052 4.451 4.470 0.054 0.000 0.235 289 S C 0.471 175.213 174.600 0.236 0.000 0.988 289 S CA 0.733 59.069 58.200 0.226 0.000 0.944 289 S CB -0.145 63.143 63.200 0.146 0.000 0.762 289 S HN 0.548 nan 8.310 nan 0.000 0.526 290 S N -0.225 115.626 115.700 0.250 0.000 2.560 290 S HA 0.436 4.938 4.470 0.054 0.000 0.283 290 S C -1.435 173.211 174.600 0.076 0.000 1.141 290 S CA -0.624 57.673 58.200 0.162 0.000 0.902 290 S CB 1.486 64.783 63.200 0.161 0.000 1.104 290 S HN 0.052 nan 8.310 nan 0.000 0.454 291 T N 4.286 118.817 114.554 -0.039 0.000 2.879 291 T HA 0.552 4.934 4.350 0.054 0.000 0.290 291 T C -0.837 173.725 174.700 -0.231 0.000 0.993 291 T CA -0.386 61.628 62.100 -0.143 0.000 0.975 291 T CB 0.711 69.490 68.868 -0.149 0.000 0.981 291 T HN 0.440 nan 8.240 nan 0.000 0.439 292 I N 2.443 122.828 120.570 -0.309 0.000 2.396 292 I HA 0.261 4.463 4.170 0.054 0.000 0.292 292 I C 0.616 176.642 176.117 -0.152 0.000 0.999 292 I CA -0.532 60.531 61.300 -0.395 0.000 1.310 292 I CB 0.706 38.329 38.000 -0.629 0.000 1.404 292 I HN 0.515 nan 8.210 nan 0.000 0.496 293 D N 4.483 124.810 120.400 -0.122 0.000 2.402 293 D HA 0.115 4.788 4.640 0.054 0.000 0.235 293 D C 0.871 177.175 176.300 0.006 0.000 1.226 293 D CA 0.194 54.228 54.000 0.056 0.000 0.918 293 D CB 0.861 41.730 40.800 0.114 0.000 1.043 293 D HN 0.613 nan 8.370 nan 0.000 0.506 294 S N 2.064 117.781 115.700 0.029 0.000 2.414 294 S HA -0.292 4.211 4.470 0.054 0.000 0.238 294 S C 2.030 176.651 174.600 0.036 0.000 1.055 294 S CA 1.981 60.202 58.200 0.036 0.000 1.174 294 S CB -0.511 62.717 63.200 0.047 0.000 1.087 294 S HN 0.688 nan 8.310 nan 0.000 0.428 295 S N 1.593 117.320 115.700 0.046 0.000 2.520 295 S HA -0.002 4.500 4.470 0.054 0.000 0.249 295 S C 1.509 176.128 174.600 0.032 0.000 0.983 295 S CA 0.887 59.112 58.200 0.041 0.000 0.958 295 S CB -0.557 62.672 63.200 0.049 0.000 0.750 295 S HN 0.399 nan 8.310 nan 0.000 0.527 296 L N 0.699 121.935 121.223 0.021 0.000 2.408 296 L HA 0.113 4.485 4.340 0.054 0.000 0.215 296 L C 0.794 177.655 176.870 -0.015 0.000 1.081 296 L CA 0.217 55.056 54.840 -0.002 0.000 0.840 296 L CB -0.489 41.552 42.059 -0.030 0.000 1.002 296 L HN 0.210 nan 8.230 nan 0.000 0.468 297 T N 2.712 117.260 114.554 -0.009 0.000 2.937 297 T HA 0.262 4.644 4.350 0.054 0.000 0.316 297 T C -0.100 174.610 174.700 0.017 0.000 1.079 297 T CA 0.357 62.462 62.100 0.008 0.000 1.131 297 T CB 0.384 69.283 68.868 0.052 0.000 1.000 297 T HN 0.215 nan 8.240 nan 0.000 0.549 298 M N 0.064 119.675 119.600 0.019 0.000 2.342 298 M HA 0.472 4.984 4.480 0.054 0.000 0.260 298 M C -1.780 174.530 176.300 0.017 0.000 1.023 298 M CA -1.012 54.297 55.300 0.016 0.000 0.919 298 M CB 0.769 33.376 32.600 0.011 0.000 2.048 298 M HN 0.184 nan 8.290 nan 0.000 0.479 299 V N 4.151 124.074 119.914 0.015 0.000 2.546 299 V HA 0.335 4.487 4.120 0.054 0.000 0.284 299 V C 0.514 176.614 176.094 0.010 0.000 1.050 299 V CA -0.346 61.962 62.300 0.013 0.000 0.981 299 V CB 1.540 33.368 31.823 0.008 0.000 0.990 299 V HN 1.060 nan 8.190 nan 0.000 0.474 300 M N 4.035 123.641 119.600 0.010 0.000 2.422 300 M HA 0.399 4.911 4.480 0.054 0.000 0.219 300 M C 1.561 177.865 176.300 0.006 0.000 1.251 300 M CA 1.700 57.004 55.300 0.008 0.000 1.236 300 M CB -0.224 32.381 32.600 0.008 0.000 1.113 300 M HN 0.643 nan 8.290 nan 0.000 0.478 301 G N -0.849 107.954 108.800 0.006 0.000 3.882 301 G HA2 0.428 4.421 3.960 0.054 0.000 0.283 301 G HA3 0.428 4.421 3.960 0.054 0.000 0.283 301 G C 0.837 175.739 174.900 0.004 0.000 1.283 301 G CA 0.203 45.306 45.100 0.004 0.000 1.402 301 G HN 1.021 nan 8.290 nan 0.000 0.618 302 G N 1.387 110.189 108.800 0.003 0.000 2.855 302 G HA2 -0.445 3.547 3.960 0.054 0.000 0.231 302 G HA3 -0.445 3.547 3.960 0.054 0.000 0.231 302 G C 1.315 176.216 174.900 0.001 0.000 1.242 302 G CA 1.125 46.226 45.100 0.001 0.000 0.789 302 G HN 0.655 nan 8.290 nan 0.000 0.517 303 D N 0.302 120.704 120.400 0.003 0.000 2.262 303 D HA 0.139 4.811 4.640 0.054 0.000 0.212 303 D C 1.690 177.995 176.300 0.008 0.000 0.964 303 D CA 0.501 54.504 54.000 0.004 0.000 0.875 303 D CB -0.178 40.624 40.800 0.003 0.000 0.996 303 D HN 0.515 nan 8.370 nan 0.000 0.497 304 M N 2.370 121.975 119.600 0.009 0.000 2.156 304 M HA 0.242 4.754 4.480 0.054 0.000 0.345 304 M C -1.264 175.047 176.300 0.018 0.000 1.398 304 M CA -0.238 55.070 55.300 0.014 0.000 1.148 304 M CB 0.978 33.585 32.600 0.012 0.000 1.663 304 M HN -0.287 nan 8.290 nan 0.000 0.464 305 V N 5.641 125.571 119.914 0.027 0.000 2.612 305 V HA 0.533 4.686 4.120 0.054 0.000 0.301 305 V C -0.228 175.894 176.094 0.048 0.000 1.046 305 V CA -0.744 61.579 62.300 0.038 0.000 0.946 305 V CB 1.918 33.770 31.823 0.049 0.000 1.003 305 V HN 0.727 nan 8.190 nan 0.000 0.459 306 K N 2.665 123.093 120.400 0.045 0.000 2.507 306 K HA 0.738 5.090 4.320 0.054 0.000 0.251 306 K C -1.952 174.664 176.600 0.027 0.000 0.943 306 K CA -0.325 55.983 56.287 0.035 0.000 0.794 306 K CB 2.249 34.757 32.500 0.013 0.000 1.188 306 K HN 0.491 nan 8.250 nan 0.000 0.428 307 V N 2.767 122.689 119.914 0.013 0.000 3.074 307 V HA 0.584 4.736 4.120 0.054 0.000 0.314 307 V C -0.904 175.076 176.094 -0.189 0.000 1.117 307 V CA -0.887 61.360 62.300 -0.089 0.000 1.014 307 V CB 2.311 34.062 31.823 -0.119 0.000 1.057 307 V HN 0.528 nan 8.190 nan 0.000 0.438 308 V N 1.579 121.295 119.914 -0.329 0.000 2.668 308 V HA 0.850 5.003 4.120 0.054 0.000 0.304 308 V C -0.191 175.560 176.094 -0.571 0.000 1.071 308 V CA -0.330 61.734 62.300 -0.394 0.000 0.894 308 V CB 1.699 33.312 31.823 -0.350 0.000 1.008 308 V HN 1.093 nan 8.190 nan 0.000 0.425 309 A N 4.036 126.511 122.820 -0.574 0.000 2.380 309 A HA 0.918 5.271 4.320 0.054 0.000 0.315 309 A C -1.663 175.655 177.584 -0.443 0.000 1.101 309 A CA -0.598 51.116 52.037 -0.537 0.000 0.771 309 A CB 1.224 19.940 19.000 -0.473 0.000 1.287 309 A HN 0.813 nan 8.150 nan 0.000 0.436 310 W N 1.028 122.167 121.300 -0.268 0.000 2.529 310 W HA 0.602 5.292 4.660 0.049 0.000 0.321 310 W C -0.962 175.503 176.519 -0.089 0.000 1.047 310 W CA -0.175 56.952 57.345 -0.363 0.000 1.216 310 W CB 1.715 30.377 29.460 -1.330 0.000 1.357 310 W HN 0.699 nan 8.180 nan 0.000 0.489 311 Y N 0.571 120.943 120.300 0.120 0.000 2.442 311 Y HA 0.297 4.879 4.550 0.053 0.000 0.330 311 Y C -1.060 174.962 175.900 0.203 0.000 1.100 311 Y CA -2.479 55.710 58.100 0.149 0.000 1.034 311 Y CB 0.697 39.247 38.460 0.150 0.000 1.285 311 Y HN 0.327 nan 8.280 nan 0.000 0.440 312 D N 4.072 124.585 120.400 0.188 0.000 2.336 312 D HA 0.041 4.714 4.640 0.054 0.000 0.249 312 D C 0.540 176.918 176.300 0.130 0.000 1.213 312 D CA 0.099 54.170 54.000 0.118 0.000 0.870 312 D CB 0.741 41.687 40.800 0.244 0.000 1.076 312 D HN 0.844 nan 8.370 nan 0.000 0.483 313 N N 4.176 122.860 118.700 -0.028 0.000 2.223 313 N HA -0.171 4.602 4.740 0.054 0.000 0.185 313 N C 0.861 176.479 175.510 0.180 0.000 1.016 313 N CA 0.900 54.013 53.050 0.106 0.000 0.863 313 N CB 0.124 38.667 38.487 0.092 0.000 0.983 313 N HN 0.573 nan 8.380 nan 0.000 0.429 314 E N 0.504 120.799 120.200 0.158 0.000 2.021 314 E HA -0.078 4.304 4.350 0.054 0.000 0.191 314 E C 1.742 178.510 176.600 0.281 0.000 0.971 314 E CA 0.171 56.689 56.400 0.196 0.000 0.825 314 E CB -0.419 29.373 29.700 0.153 0.000 0.788 314 E HN 0.362 nan 8.360 nan 0.000 0.460 315 W N 1.951 123.304 121.300 0.088 0.000 2.329 315 W HA -0.210 4.479 4.660 0.049 0.000 0.324 315 W C 2.236 178.828 176.519 0.122 0.000 1.222 315 W CA 2.175 59.571 57.345 0.085 0.000 1.270 315 W CB -0.704 28.793 29.460 0.062 0.000 1.167 315 W HN 0.160 nan 8.180 nan 0.000 0.467 316 G N -0.100 108.888 108.800 0.314 0.000 2.672 316 G HA2 -0.442 3.550 3.960 0.054 0.000 0.218 316 G HA3 -0.442 3.550 3.960 0.054 0.000 0.218 316 G C 1.265 176.233 174.900 0.115 0.000 1.238 316 G CA 1.703 46.930 45.100 0.211 0.000 0.791 316 G HN 0.445 nan 8.290 nan 0.000 0.606 317 Y N 1.804 122.162 120.300 0.097 0.000 2.069 317 Y HA -0.223 4.360 4.550 0.055 0.000 0.278 317 Y C 3.265 179.169 175.900 0.008 0.000 1.175 317 Y CA 2.146 60.290 58.100 0.074 0.000 1.134 317 Y CB -0.603 37.924 38.460 0.112 0.000 0.965 317 Y HN 0.235 nan 8.280 nan 0.000 0.498 318 S N -0.050 115.668 115.700 0.031 0.000 2.387 318 S HA -0.259 4.244 4.470 0.054 0.000 0.230 318 S C 1.875 176.314 174.600 -0.269 0.000 1.035 318 S CA 1.428 59.577 58.200 -0.086 0.000 1.014 318 S CB -0.305 62.837 63.200 -0.096 0.000 0.836 318 S HN 0.532 nan 8.310 nan 0.000 0.466 319 Q N 0.464 120.026 119.800 -0.397 0.000 2.119 319 Q HA 0.039 4.412 4.340 0.054 0.000 0.201 319 Q C 2.338 178.187 176.000 -0.252 0.000 0.972 319 Q CA 0.920 56.475 55.803 -0.413 0.000 0.847 319 Q CB -0.200 28.279 28.738 -0.432 0.000 0.903 319 Q HN 0.351 nan 8.270 nan 0.000 0.433 320 R N -0.055 120.316 120.500 -0.215 0.000 2.066 320 R HA -0.038 4.335 4.340 0.054 0.000 0.232 320 R C 2.335 178.512 176.300 -0.205 0.000 1.131 320 R CA 0.678 56.667 56.100 -0.185 0.000 0.955 320 R CB -1.084 29.111 30.300 -0.175 0.000 0.851 320 R HN 0.121 nan 8.270 nan 0.000 0.432 321 V N 1.064 120.802 119.914 -0.292 0.000 2.546 321 V HA -0.180 3.972 4.120 0.054 0.000 0.254 321 V C 2.298 178.435 176.094 0.072 0.000 1.076 321 V CA 1.421 63.616 62.300 -0.176 0.000 1.087 321 V CB -0.352 31.358 31.823 -0.188 0.000 0.674 321 V HN 0.046 nan 8.190 nan 0.000 0.470 322 V N -0.512 119.404 119.914 0.003 0.000 3.052 322 V HA -0.066 4.086 4.120 0.054 0.000 0.254 322 V C 1.883 177.930 176.094 -0.078 0.000 1.100 322 V CA 1.364 63.639 62.300 -0.041 0.000 1.112 322 V CB -0.223 31.389 31.823 -0.351 0.000 0.738 322 V HN 0.521 nan 8.190 nan 0.000 0.469 323 D N 0.169 120.510 120.400 -0.099 0.000 2.137 323 D HA -0.075 4.597 4.640 0.054 0.000 0.202 323 D C 1.814 178.067 176.300 -0.078 0.000 0.970 323 D CA 0.673 54.620 54.000 -0.090 0.000 0.837 323 D CB -0.122 40.622 40.800 -0.093 0.000 0.981 323 D HN 0.300 nan 8.370 nan 0.000 0.475 324 L N 0.232 121.403 121.223 -0.086 0.000 2.275 324 L HA 0.095 4.467 4.340 0.054 0.000 0.215 324 L C 1.738 178.538 176.870 -0.118 0.000 1.119 324 L CA 1.163 55.936 54.840 -0.111 0.000 0.790 324 L CB -0.377 41.618 42.059 -0.106 0.000 0.919 324 L HN -0.011 nan 8.230 nan 0.000 0.443 325 A N -1.827 120.962 122.820 -0.051 0.000 2.147 325 A HA -0.009 4.344 4.320 0.054 0.000 0.211 325 A C 1.831 179.398 177.584 -0.029 0.000 1.160 325 A CA 0.836 52.858 52.037 -0.026 0.000 0.781 325 A CB -0.353 18.694 19.000 0.078 0.000 0.842 325 A HN 0.407 nan 8.150 nan 0.000 0.475 326 D N -0.630 119.746 120.400 -0.040 0.000 2.194 326 D HA -0.051 4.622 4.640 0.054 0.000 0.204 326 D C 1.747 178.031 176.300 -0.028 0.000 0.964 326 D CA 0.540 54.513 54.000 -0.045 0.000 0.846 326 D CB 0.006 40.770 40.800 -0.060 0.000 0.962 326 D HN 0.288 nan 8.370 nan 0.000 0.490 327 L N 0.121 121.321 121.223 -0.038 0.000 1.948 327 L HA -0.154 4.219 4.340 0.054 0.000 0.212 327 L C 2.228 179.140 176.870 0.071 0.000 1.074 327 L CA 1.375 56.212 54.840 -0.006 0.000 0.753 327 L CB -0.819 41.200 42.059 -0.066 0.000 0.888 327 L HN -0.064 nan 8.230 nan 0.000 0.432 328 V N 0.446 120.369 119.914 0.016 0.000 2.280 328 V HA -0.451 3.701 4.120 0.054 0.000 0.258 328 V C 2.709 178.995 176.094 0.319 0.000 1.081 328 V CA 2.220 64.635 62.300 0.193 0.000 1.070 328 V CB -1.728 30.142 31.823 0.077 0.000 0.666 328 V HN 0.672 nan 8.190 nan 0.000 0.450 329 A N -0.607 122.293 122.820 0.132 0.000 1.968 329 A HA -0.179 4.174 4.320 0.054 0.000 0.217 329 A C 2.003 179.645 177.584 0.096 0.000 1.169 329 A CA 1.801 53.866 52.037 0.047 0.000 0.638 329 A CB -0.709 18.233 19.000 -0.097 0.000 0.812 329 A HN 0.709 nan 8.150 nan 0.000 0.446 330 N N -0.834 117.920 118.700 0.089 0.000 2.494 330 N HA -0.019 4.753 4.740 0.054 0.000 0.182 330 N C 0.270 175.848 175.510 0.114 0.000 1.076 330 N CA 0.376 53.471 53.050 0.075 0.000 0.908 330 N CB 0.137 38.648 38.487 0.040 0.000 0.967 330 N HN 0.095 nan 8.380 nan 0.000 0.449 331 K N 0.236 120.744 120.400 0.179 0.000 3.010 331 K HA 0.093 4.446 4.320 0.054 0.000 0.211 331 K C -1.309 175.422 176.600 0.217 0.000 1.146 331 K CA -0.201 56.177 56.287 0.152 0.000 1.070 331 K CB 0.188 32.763 32.500 0.125 0.000 0.908 331 K HN 0.208 nan 8.250 nan 0.000 0.463 332 W N 2.331 123.644 121.300 0.022 0.000 2.632 332 W HA 0.337 5.029 4.660 0.053 0.000 0.328 332 W C -2.599 173.921 176.519 0.001 0.000 1.044 332 W CA -2.465 54.890 57.345 0.017 0.000 1.225 332 W CB 1.151 30.625 29.460 0.024 0.000 1.396 332 W HN -0.054 nan 8.180 nan 0.000 0.499 333 P HA 0.104 nan 4.420 nan 0.000 0.263 333 P C 0.388 177.829 177.300 0.234 0.000 1.162 333 P CA 2.009 65.167 63.100 0.098 0.000 0.758 333 P CB 0.323 31.988 31.700 -0.058 0.000 0.773 334 G N 0.289 109.164 108.800 0.125 0.000 2.507 334 G HA2 -0.034 3.958 3.960 0.054 0.000 0.205 334 G HA3 -0.034 3.958 3.960 0.054 0.000 0.205 334 G C -0.403 174.537 174.900 0.066 0.000 0.996 334 G CA -0.133 45.029 45.100 0.103 0.000 0.776 334 G HN 0.497 nan 8.290 nan 0.000 0.532 335 L N -0.131 121.127 121.223 0.058 0.000 2.786 335 L HA 0.832 5.204 4.340 0.054 0.000 0.221 335 L C 0.943 177.824 176.870 0.018 0.000 1.721 335 L CA 0.037 54.899 54.840 0.036 0.000 2.738 335 L CB -0.275 41.807 42.059 0.039 0.000 2.544 335 L HN 0.049 nan 8.230 nan 0.000 0.746 359 K N 1.889 122.281 120.400 -0.013 0.000 2.231 359 K HA 0.674 5.026 4.320 0.054 0.000 0.275 359 K C -0.029 176.559 176.600 -0.021 0.000 1.105 359 K CA -0.129 56.141 56.287 -0.028 0.000 0.931 359 K CB 1.014 33.495 32.500 -0.033 0.000 1.296 359 K HN 0.403 nan 8.250 nan 0.000 0.446 360 L N 1.730 122.949 121.223 -0.007 0.000 2.793 360 L HA 0.442 4.814 4.340 0.054 0.000 0.188 360 L C 0.813 177.738 176.870 0.091 0.000 1.949 360 L CA -0.921 53.929 54.840 0.016 0.000 2.556 360 L CB -0.293 41.770 42.059 0.007 0.000 2.898 360 L HN 0.747 nan 8.230 nan 0.000 0.621 361 Y N -1.581 118.563 120.300 -0.259 0.000 2.834 361 Y HA -0.295 4.287 4.550 0.054 0.000 0.467 361 Y C 0.569 176.279 175.900 -0.316 0.000 1.248 361 Y CA 0.369 58.218 58.100 -0.419 0.000 2.468 361 Y CB -0.597 37.736 38.460 -0.212 0.000 1.201 361 Y HN 0.446 nan 8.280 nan 0.000 0.609 362 E N 0.000 120.220 120.200 0.034 0.000 2.725 362 E HA 0.000 4.382 4.350 0.054 0.000 0.291 362 E CA 0.000 56.412 56.400 0.021 0.000 0.976 362 E CB 0.000 29.729 29.700 0.048 0.000 0.812 362 E HN 0.000 nan 8.360 nan 0.000 0.440